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Title: Materials Data on Mg2TiO4 by Materials Project

Abstract

Mg2TiO4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–Omore » bond distances ranging from 2.07–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mg–O bond lengths are 2.00 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. All Mg–O bond lengths are 2.00 Å. In the tenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the seventeenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eighteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 Å. In the nineteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the twentieth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the twenty-first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the ninete« less

Authors:
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1283379
Report Number(s):
mp-677628
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Mg2TiO4; Mg-O-Ti

Citation Formats

The Materials Project. Materials Data on Mg2TiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283379.
The Materials Project. Materials Data on Mg2TiO4 by Materials Project. United States. https://doi.org/10.17188/1283379
The Materials Project. 2020. "Materials Data on Mg2TiO4 by Materials Project". United States. https://doi.org/10.17188/1283379. https://www.osti.gov/servlets/purl/1283379.
@article{osti_1283379,
title = {Materials Data on Mg2TiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2TiO4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Mg–O bond lengths are 2.00 Å. In the ninth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. All Mg–O bond lengths are 2.00 Å. In the tenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Mg–O bond distances ranging from 1.98–2.01 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. All Mg–O bond lengths are 2.00 Å. In the seventeenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.00 Å) and one longer (2.01 Å) Mg–O bond lengths. In the eighteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.01 Å. In the nineteenth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. In the twentieth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the twenty-first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the twenty-third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the twenty-fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO4 tetrahedra, edges with two TiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Ti4+ atom. In the ninete},
doi = {10.17188/1283379},
url = {https://www.osti.gov/biblio/1283379}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 31 00:00:00 EDT 2020},
month = {Sun May 31 00:00:00 EDT 2020}
}