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Title: Materials Data on Cs2Re3Se4I3 by Materials Project

Abstract

Cs2Re3Se4I3 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 10-coordinate geometry to four Se2- and six I1- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.23 Å. There are a spread of Cs–I bond distances ranging from 3.93–4.43 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2- and six I1- atoms to form distorted CsSe6I6 cuboctahedra that share corners with six ReSe4I square pyramids, faces with two equivalent CsSe6I6 cuboctahedra, and faces with six ReSe4I square pyramids. There are a spread of Cs–Se bond distances ranging from 3.83–4.04 Å. There are a spread of Cs–I bond distances ranging from 4.14–4.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Se2- and six I1- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.02 Å. There are a spread of Cs–I bond distances ranging from 3.88–4.24 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2- and six I1- atoms. There are a spread of Cs–Se bond distances ranging from 3.84–4.31 Å.more » There are a spread of Cs–I bond distances ranging from 3.83–4.42 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and a faceface with one CsSe6I6 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–I bond length is 2.84 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and a faceface with one CsSe6I6 cuboctahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.84 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra and edges with four ReSe4I square pyramids. There are three shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.85 Å. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and faces with two equivalent CsSe6I6 cuboctahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.83 Å. In the fifth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and faces with two equivalent CsSe6I6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.85 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra and edges with four ReSe4I square pyramids. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.85 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to four Cs1+ and one Re3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Re3+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re3+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to four Cs1+ and one Re3+ atom.« less

Publication Date:
Other Number(s):
mp-1214500
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; Cs2Re3Se4I3; Cs-I-Re-Se
OSTI Identifier:
1655648
DOI:
https://doi.org/10.17188/1655648

Citation Formats

The Materials Project. Materials Data on Cs2Re3Se4I3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655648.
The Materials Project. Materials Data on Cs2Re3Se4I3 by Materials Project. United States. doi:https://doi.org/10.17188/1655648
The Materials Project. 2019. "Materials Data on Cs2Re3Se4I3 by Materials Project". United States. doi:https://doi.org/10.17188/1655648. https://www.osti.gov/servlets/purl/1655648. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655648,
title = {Materials Data on Cs2Re3Se4I3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Re3Se4I3 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 10-coordinate geometry to four Se2- and six I1- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.23 Å. There are a spread of Cs–I bond distances ranging from 3.93–4.43 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2- and six I1- atoms to form distorted CsSe6I6 cuboctahedra that share corners with six ReSe4I square pyramids, faces with two equivalent CsSe6I6 cuboctahedra, and faces with six ReSe4I square pyramids. There are a spread of Cs–Se bond distances ranging from 3.83–4.04 Å. There are a spread of Cs–I bond distances ranging from 4.14–4.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four Se2- and six I1- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.02 Å. There are a spread of Cs–I bond distances ranging from 3.88–4.24 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2- and six I1- atoms. There are a spread of Cs–Se bond distances ranging from 3.84–4.31 Å. There are a spread of Cs–I bond distances ranging from 3.83–4.42 Å. There are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and a faceface with one CsSe6I6 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–I bond length is 2.84 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and a faceface with one CsSe6I6 cuboctahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.84 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra and edges with four ReSe4I square pyramids. There are three shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.85 Å. In the fourth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and faces with two equivalent CsSe6I6 cuboctahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.83 Å. In the fifth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra, edges with four ReSe4I square pyramids, and faces with two equivalent CsSe6I6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Re–Se bond lengths. The Re–I bond length is 2.85 Å. In the sixth Re3+ site, Re3+ is bonded to four Se2- and one I1- atom to form ReSe4I square pyramids that share a cornercorner with one CsSe6I6 cuboctahedra and edges with four ReSe4I square pyramids. There are two shorter (2.54 Å) and two longer (2.55 Å) Re–Se bond lengths. The Re–I bond length is 2.85 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Re3+ atoms. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Re3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to four Cs1+ and one Re3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to four Cs1+ and one Re3+ atom. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Re3+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to four Cs1+ and one Re3+ atom.},
doi = {10.17188/1655648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}