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Title: Materials Data on CsCr5Se8 by Materials Project

Abstract

CsCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.82 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.54 Å) and four longer (2.55 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.67 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and fourmore » Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505149
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; CsCr5Se8; Cr-Cs-Se
OSTI Identifier:
1262301
DOI:
10.17188/1262301

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsCr5Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262301.
Persson, Kristin, & Project, Materials. Materials Data on CsCr5Se8 by Materials Project. United States. doi:10.17188/1262301.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsCr5Se8 by Materials Project". United States. doi:10.17188/1262301. https://www.osti.gov/servlets/purl/1262301. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1262301,
title = {Materials Data on CsCr5Se8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.82 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.54 Å) and four longer (2.55 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.67 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.},
doi = {10.17188/1262301},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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