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Title: Materials Data on Zr5Ti7O24 by Materials Project

Abstract

Zr5Ti7O24 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.47 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.48 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.51 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.52 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to formmore » distorted TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Zr4+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Zr4+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-761840
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr5Ti7O24; O-Ti-Zr
OSTI Identifier:
1292315
DOI:
10.17188/1292315

Citation Formats

The Materials Project. Materials Data on Zr5Ti7O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292315.
The Materials Project. Materials Data on Zr5Ti7O24 by Materials Project. United States. doi:10.17188/1292315.
The Materials Project. 2020. "Materials Data on Zr5Ti7O24 by Materials Project". United States. doi:10.17188/1292315. https://www.osti.gov/servlets/purl/1292315. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1292315,
title = {Materials Data on Zr5Ti7O24 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr5Ti7O24 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.47 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.48 Å. In the third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.51 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.52 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four TiO6 octahedra and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one ZrO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Zr4+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Zr4+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti4+ atoms.},
doi = {10.17188/1292315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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