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Title: Materials Data on Mg2TiO by Materials Project

Abstract

Mg2TiO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.10 Å. There are one shorter (3.13 Å) and one longer (3.17 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.12–3.18 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (2.97 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Ti bond distances ranging from 3.11–3.16 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg andmore » two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.10 Å. There are one shorter (3.13 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.14 Å. There are one shorter (3.14 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.16 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.13 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. There are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the second Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.89 Å. In the third Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. Both Ti–O bond lengths are 1.88 Å. In the fourth Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Ti–O bond length. In the fifth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the sixth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Ti atoms. In the second O site, O is bonded in a water-like geometry to two Ti atoms. In the third O site, O is bonded in a water-like geometry to two Ti atoms. In the fourth O site, O is bonded in a water-like geometry to two Ti atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675042
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg2TiO; Mg-O-Ti
OSTI Identifier:
1282562
DOI:
https://doi.org/10.17188/1282562

Citation Formats

The Materials Project. Materials Data on Mg2TiO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282562.
The Materials Project. Materials Data on Mg2TiO by Materials Project. United States. doi:https://doi.org/10.17188/1282562
The Materials Project. 2020. "Materials Data on Mg2TiO by Materials Project". United States. doi:https://doi.org/10.17188/1282562. https://www.osti.gov/servlets/purl/1282562. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282562,
title = {Materials Data on Mg2TiO by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2TiO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.10 Å. There are one shorter (3.13 Å) and one longer (3.17 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.12–3.18 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (2.97 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Ti atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Ti bond distances ranging from 3.11–3.16 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.10 Å. There are one shorter (3.13 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the sixth Mg site, Mg is bonded in a 8-coordinate geometry to six Mg and two Ti atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.14 Å. There are one shorter (3.14 Å) and one longer (3.16 Å) Mg–Ti bond lengths. In the seventh Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.16 Å. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Ti bond distances ranging from 3.08–3.13 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Ti atoms. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Ti bond lengths. There are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the second Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.89 Å. In the third Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. Both Ti–O bond lengths are 1.88 Å. In the fourth Ti site, Ti is bonded in a linear geometry to six Mg and two O atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Ti–O bond length. In the fifth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. In the sixth Ti site, Ti is bonded in a linear geometry to six Mg and two equivalent O atoms. Both Ti–O bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Ti atoms. In the second O site, O is bonded in a water-like geometry to two Ti atoms. In the third O site, O is bonded in a water-like geometry to two Ti atoms. In the fourth O site, O is bonded in a water-like geometry to two Ti atoms.},
doi = {10.17188/1282562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}