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Title: Materials Data on Ti5Sb5O17 by Materials Project

Abstract

Ti5Sb5O17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.42 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.46 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.47 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.45 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.47 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.21 Å. In the second Sb3+ site, Sb3+ is bondedmore » in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.77 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.52 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.22 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.80+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti+3.80+ and two Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-771317
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; Ti5Sb5O17; O-Sb-Ti
OSTI Identifier:
1300443
DOI:
https://doi.org/10.17188/1300443

Citation Formats

The Materials Project. Materials Data on Ti5Sb5O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300443.
The Materials Project. Materials Data on Ti5Sb5O17 by Materials Project. United States. doi:https://doi.org/10.17188/1300443
The Materials Project. 2020. "Materials Data on Ti5Sb5O17 by Materials Project". United States. doi:https://doi.org/10.17188/1300443. https://www.osti.gov/servlets/purl/1300443. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300443,
title = {Materials Data on Ti5Sb5O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5Sb5O17 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.42 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.46 Å. In the third Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.47 Å. In the fourth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.45 Å. In the fifth Ti+3.80+ site, Ti+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.47 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.21 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.77 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.52 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.22 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.50 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ti+3.80+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti+3.80+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.80+ and one Sb3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti+3.80+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti+3.80+ and two Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ti+3.80+ and one Sb3+ atom.},
doi = {10.17188/1300443},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}