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Title: Materials Data on Cs4Re6Se13 by Materials Project

Abstract

Cs4Re6Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven Se2- atoms. The Cs–Cs bond length is 4.02 Å. There are a spread of Cs–Se bond distances ranging from 3.50–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.47–3.91 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.69 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.60 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2-more » is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom.« less

Publication Date:
Other Number(s):
mp-650137
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; Cs4Re6Se13; Cs-Re-Se
OSTI Identifier:
1280953
DOI:
https://doi.org/10.17188/1280953

Citation Formats

The Materials Project. Materials Data on Cs4Re6Se13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280953.
The Materials Project. Materials Data on Cs4Re6Se13 by Materials Project. United States. doi:https://doi.org/10.17188/1280953
The Materials Project. 2020. "Materials Data on Cs4Re6Se13 by Materials Project". United States. doi:https://doi.org/10.17188/1280953. https://www.osti.gov/servlets/purl/1280953. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1280953,
title = {Materials Data on Cs4Re6Se13 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Re6Se13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to one Cs1+ and eleven Se2- atoms. The Cs–Cs bond length is 4.02 Å. There are a spread of Cs–Se bond distances ranging from 3.50–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to one Cs1+ and six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.47–3.91 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.69 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.56–2.60 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Re+3.67+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+ and three Re+3.67+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+, one Re+3.67+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.67+ atom.},
doi = {10.17188/1280953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}