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Title: Materials Data on Cs7(In2Bi3)2 by Materials Project

Abstract

Cs7(In2Bi3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.80–4.26 Å. There are a spread of Cs–Bi bond distances ranging from 3.94–4.38 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.31 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.15 Å. There are a spread of Cs–Bi bond distances ranging from 3.90–4.64 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.13 Å. There are a spread of Cs–Bi bond distances ranging from 4.03–4.37 Å. In the fifth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.87–4.27 Å. In the sixth Cs site, Cs ismore » bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.84 Å. There are a spread of Cs–Bi bond distances ranging from 3.87–4.17 Å. In the seventh Cs site, Cs is bonded in a 4-coordinate geometry to five Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.85–4.45 Å. In the eighth Cs site, Cs is bonded in a 6-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.92–4.37 Å. There are a spread of Cs–Bi bond distances ranging from 3.95–4.25 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to two In and six Bi atoms. There are one shorter (3.93 Å) and one longer (4.16 Å) Cs–In bond lengths. There are a spread of Cs–Bi bond distances ranging from 3.86–4.42 Å. In the tenth Cs site, Cs is bonded in a 9-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.93–4.13 Å. There are a spread of Cs–Bi bond distances ranging from 3.93–4.20 Å. In the eleventh Cs site, Cs is bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 4.21 Å. There are a spread of Cs–Bi bond distances ranging from 4.05–4.30 Å. In the twelfth Cs site, Cs is bonded in a 5-coordinate geometry to one In and four Bi atoms. The Cs–In bond length is 4.10 Å. There are a spread of Cs–Bi bond distances ranging from 4.02–4.24 Å. In the thirteenth Cs site, Cs is bonded in a 4-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.88 Å. There are a spread of Cs–Bi bond distances ranging from 3.92–4.56 Å. In the fourteenth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.12 Å. There are a spread of Cs–Bi bond distances ranging from 3.91–4.37 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.98–3.10 Å. In the second In site, In is bonded in a 4-coordinate geometry to three Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.05–3.10 Å. In the third In site, In is bonded in a 3-coordinate geometry to three Cs, one In, and three Bi atoms. The In–In bond length is 3.03 Å. There are a spread of In–Bi bond distances ranging from 3.03–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.09 Å. In the fifth In site, In is bonded in a 3-coordinate geometry to four Cs, one In, and three Bi atoms. The In–In bond length is 3.06 Å. There are a spread of In–Bi bond distances ranging from 3.05–3.15 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.11 Å. In the seventh In site, In is bonded in a 5-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.08 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.96–3.15 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to nine Cs and one In atom. In the second Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the seventh Bi site, Bi is bonded in a 10-coordinate geometry to five Cs and three In atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the twelfth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-581533
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; Cs7(In2Bi3)2; Bi-Cs-In
OSTI Identifier:
1276857
DOI:
https://doi.org/10.17188/1276857

Citation Formats

The Materials Project. Materials Data on Cs7(In2Bi3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276857.
The Materials Project. Materials Data on Cs7(In2Bi3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1276857
The Materials Project. 2020. "Materials Data on Cs7(In2Bi3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1276857. https://www.osti.gov/servlets/purl/1276857. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276857,
title = {Materials Data on Cs7(In2Bi3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs7(In2Bi3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fourteen inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.80–4.26 Å. There are a spread of Cs–Bi bond distances ranging from 3.94–4.38 Å. In the second Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.31 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.15 Å. There are a spread of Cs–Bi bond distances ranging from 3.90–4.64 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.13 Å. There are a spread of Cs–Bi bond distances ranging from 4.03–4.37 Å. In the fifth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.87–4.27 Å. In the sixth Cs site, Cs is bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.84 Å. There are a spread of Cs–Bi bond distances ranging from 3.87–4.17 Å. In the seventh Cs site, Cs is bonded in a 4-coordinate geometry to five Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.85–4.45 Å. In the eighth Cs site, Cs is bonded in a 6-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.92–4.37 Å. There are a spread of Cs–Bi bond distances ranging from 3.95–4.25 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to two In and six Bi atoms. There are one shorter (3.93 Å) and one longer (4.16 Å) Cs–In bond lengths. There are a spread of Cs–Bi bond distances ranging from 3.86–4.42 Å. In the tenth Cs site, Cs is bonded in a 9-coordinate geometry to three In and six Bi atoms. There are a spread of Cs–In bond distances ranging from 3.93–4.13 Å. There are a spread of Cs–Bi bond distances ranging from 3.93–4.20 Å. In the eleventh Cs site, Cs is bonded in a 7-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 4.21 Å. There are a spread of Cs–Bi bond distances ranging from 4.05–4.30 Å. In the twelfth Cs site, Cs is bonded in a 5-coordinate geometry to one In and four Bi atoms. The Cs–In bond length is 4.10 Å. There are a spread of Cs–Bi bond distances ranging from 4.02–4.24 Å. In the thirteenth Cs site, Cs is bonded in a 4-coordinate geometry to one In and six Bi atoms. The Cs–In bond length is 3.88 Å. There are a spread of Cs–Bi bond distances ranging from 3.92–4.56 Å. In the fourteenth Cs site, Cs is bonded in a 6-coordinate geometry to one In and five Bi atoms. The Cs–In bond length is 4.12 Å. There are a spread of Cs–Bi bond distances ranging from 3.91–4.37 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.98–3.10 Å. In the second In site, In is bonded in a 4-coordinate geometry to three Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.05–3.10 Å. In the third In site, In is bonded in a 3-coordinate geometry to three Cs, one In, and three Bi atoms. The In–In bond length is 3.03 Å. There are a spread of In–Bi bond distances ranging from 3.03–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.02–3.09 Å. In the fifth In site, In is bonded in a 3-coordinate geometry to four Cs, one In, and three Bi atoms. The In–In bond length is 3.06 Å. There are a spread of In–Bi bond distances ranging from 3.05–3.15 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 3.03–3.11 Å. In the seventh In site, In is bonded in a 5-coordinate geometry to one Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.99–3.08 Å. In the eighth In site, In is bonded in a 6-coordinate geometry to two Cs and four Bi atoms. There are a spread of In–Bi bond distances ranging from 2.96–3.15 Å. There are twelve inequivalent Bi sites. In the first Bi site, Bi is bonded in a 10-coordinate geometry to nine Cs and one In atom. In the second Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the seventh Bi site, Bi is bonded in a 10-coordinate geometry to five Cs and three In atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the ninth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms. In the tenth Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the eleventh Bi site, Bi is bonded in a 9-coordinate geometry to six Cs and three In atoms. In the twelfth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two In atoms.},
doi = {10.17188/1276857},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}