Materials Data on Cs2In2Sb3 by Materials Project
Abstract
Cs2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.71–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.91–4.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.79–4.18 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.99 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-21835
- 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; Cs2In2Sb3; Cs-In-Sb
- OSTI Identifier:
- 1197186
- DOI:
- https://doi.org/10.17188/1197186
Citation Formats
The Materials Project. Materials Data on Cs2In2Sb3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1197186.
The Materials Project. Materials Data on Cs2In2Sb3 by Materials Project. United States. doi:https://doi.org/10.17188/1197186
The Materials Project. 2020.
"Materials Data on Cs2In2Sb3 by Materials Project". United States. doi:https://doi.org/10.17188/1197186. https://www.osti.gov/servlets/purl/1197186. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1197186,
title = {Materials Data on Cs2In2Sb3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.71–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.91–4.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.77–4.30 Å. In the fourth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six Sb+2.67- atoms. There are a spread of Cs–Sb bond distances ranging from 3.79–4.18 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.93–2.99 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.94 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.93 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form a mixture of edge and corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.88–3.03 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to three Cs1+ and three In3+ atoms to form distorted edge-sharing SbCs3In3 pentagonal pyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.89 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Cs1+, two In3+, and one Sb+2.67- atom. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Cs1+ and three In3+ atoms. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four Cs1+ and three In3+ atoms to form distorted SbCs4In3 pentagonal bipyramids that share an edgeedge with one SbCs4In3 pentagonal bipyramid and edges with two equivalent SbCs3In3 pentagonal pyramids.},
doi = {10.17188/1197186},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}