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Title: Materials Data on Ti20(Sb3Se)3 by Materials Project

Abstract

Ti20(Sb3Se)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are thirteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are three shorter (2.79 Å) and one longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.69 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are two shorter (2.79 Å) and two longer (2.93 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.54 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ti–Sb bond distances ranging from 2.72–2.91 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to four Sb and two equivalent Se atoms. There are a spread of Ti–Sb bond distances ranging from 2.80–2.86 Å. There are one shorter (2.58 Å) and one longer (3.00 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are a spread of Ti–Sb bond distances rangingmore » from 2.90–2.96 Å. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.91 Å. The Ti–Se bond length is 2.60 Å. In the seventh Ti site, Ti is bonded to four Sb and one Se atom to form distorted face-sharing TiSb4Se square pyramids. There are two shorter (2.78 Å) and two longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.70 Å. In the eighth Ti site, Ti is bonded to five Sb atoms to form distorted face-sharing TiSb5 square pyramids. There are a spread of Ti–Sb bond distances ranging from 2.79–2.81 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.79–2.92 Å. The Ti–Se bond length is 2.56 Å. In the tenth Ti site, Ti is bonded to five Sb and one Se atom to form distorted face-sharing TiSb5Se octahedra. There are a spread of Ti–Sb bond distances ranging from 2.79–2.83 Å. The Ti–Se bond length is 2.76 Å. In the eleventh Ti site, Ti is bonded in a 6-coordinate geometry to five Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.80–3.00 Å. The Ti–Se bond length is 2.60 Å. In the twelfth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are two shorter (2.89 Å) and one longer (2.96 Å) Ti–Sb bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.95 Å. The Ti–Se bond length is 2.60 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to eight Ti atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.« less

Publication Date:
Other Number(s):
mp-530251
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; Ti20(Sb3Se)3; Sb-Se-Ti
OSTI Identifier:
1263218
DOI:
https://doi.org/10.17188/1263218

Citation Formats

The Materials Project. Materials Data on Ti20(Sb3Se)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263218.
The Materials Project. Materials Data on Ti20(Sb3Se)3 by Materials Project. United States. doi:https://doi.org/10.17188/1263218
The Materials Project. 2020. "Materials Data on Ti20(Sb3Se)3 by Materials Project". United States. doi:https://doi.org/10.17188/1263218. https://www.osti.gov/servlets/purl/1263218. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263218,
title = {Materials Data on Ti20(Sb3Se)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti20(Sb3Se)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are thirteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are three shorter (2.79 Å) and one longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.69 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are two shorter (2.79 Å) and two longer (2.93 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.54 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ti–Sb bond distances ranging from 2.72–2.91 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to four Sb and two equivalent Se atoms. There are a spread of Ti–Sb bond distances ranging from 2.80–2.86 Å. There are one shorter (2.58 Å) and one longer (3.00 Å) Ti–Se bond lengths. In the fifth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are a spread of Ti–Sb bond distances ranging from 2.90–2.96 Å. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.91 Å. The Ti–Se bond length is 2.60 Å. In the seventh Ti site, Ti is bonded to four Sb and one Se atom to form distorted face-sharing TiSb4Se square pyramids. There are two shorter (2.78 Å) and two longer (2.80 Å) Ti–Sb bond lengths. The Ti–Se bond length is 2.70 Å. In the eighth Ti site, Ti is bonded to five Sb atoms to form distorted face-sharing TiSb5 square pyramids. There are a spread of Ti–Sb bond distances ranging from 2.79–2.81 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.79–2.92 Å. The Ti–Se bond length is 2.56 Å. In the tenth Ti site, Ti is bonded to five Sb and one Se atom to form distorted face-sharing TiSb5Se octahedra. There are a spread of Ti–Sb bond distances ranging from 2.79–2.83 Å. The Ti–Se bond length is 2.76 Å. In the eleventh Ti site, Ti is bonded in a 6-coordinate geometry to five Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.80–3.00 Å. The Ti–Se bond length is 2.60 Å. In the twelfth Ti site, Ti is bonded in a 2-coordinate geometry to three Sb and two Se atoms. There are two shorter (2.89 Å) and one longer (2.96 Å) Ti–Sb bond lengths. There are one shorter (2.62 Å) and one longer (2.64 Å) Ti–Se bond lengths. In the thirteenth Ti site, Ti is bonded in a 5-coordinate geometry to four Sb and one Se atom. There are a spread of Ti–Sb bond distances ranging from 2.76–2.95 Å. The Ti–Se bond length is 2.60 Å. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Sb site, Sb is bonded in a 8-coordinate geometry to eight Ti atoms. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms.},
doi = {10.17188/1263218},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}