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Title: Materials Data on KCr5Se8 by Materials Project

Abstract

KCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.83 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the second Se2- site,more » Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms.« less

Publication Date:
Other Number(s):
mp-1223478
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; KCr5Se8; Cr-K-Se
OSTI Identifier:
1656000
DOI:
https://doi.org/10.17188/1656000

Citation Formats

The Materials Project. Materials Data on KCr5Se8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656000.
The Materials Project. Materials Data on KCr5Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1656000
The Materials Project. 2020. "Materials Data on KCr5Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1656000. https://www.osti.gov/servlets/purl/1656000. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1656000,
title = {Materials Data on KCr5Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {KCr5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.83 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Se bond lengths are 2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Cr3+ atoms. In the third Se2- site, Se2- is bonded to five Cr3+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and four Cr3+ atoms.},
doi = {10.17188/1656000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}