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Title: Materials Data on Cs2Cu2Sb2S5 by Materials Project

Abstract

Cs2Cu2Sb2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.65 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.21 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.42 Å) and one longer (2.58more » Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+, one Cu1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Cu1+, and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 1°.« less

Authors:
Publication Date:
Other Number(s):
mp-1190579
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; Cs2Cu2Sb2S5; Cs-Cu-S-Sb
OSTI Identifier:
1654894
DOI:
https://doi.org/10.17188/1654894

Citation Formats

The Materials Project. Materials Data on Cs2Cu2Sb2S5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654894.
The Materials Project. Materials Data on Cs2Cu2Sb2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1654894
The Materials Project. 2020. "Materials Data on Cs2Cu2Sb2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1654894. https://www.osti.gov/servlets/purl/1654894. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1654894,
title = {Materials Data on Cs2Cu2Sb2S5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Cu2Sb2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.65 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.21 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.42 Å) and one longer (2.58 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Cs1+, one Cu1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+, one Cu1+, and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1654894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}