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Title: Materials Data on KSbSe2 by Materials Project

Abstract

KSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.91 Å. In the third K1+ site, K1+ is bonded to seven Se2- atoms to form distorted corner-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.38–3.75 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.83 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.00 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.02 Å. In the third Sb3+more » site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.01 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.03 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms.« less

Publication Date:
Other Number(s):
mp-542642
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; KSbSe2; K-Sb-Se
OSTI Identifier:
1266617
DOI:
10.17188/1266617

Citation Formats

The Materials Project. Materials Data on KSbSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266617.
The Materials Project. Materials Data on KSbSe2 by Materials Project. United States. doi:10.17188/1266617.
The Materials Project. 2020. "Materials Data on KSbSe2 by Materials Project". United States. doi:10.17188/1266617. https://www.osti.gov/servlets/purl/1266617. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1266617,
title = {Materials Data on KSbSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {KSbSe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.91 Å. In the third K1+ site, K1+ is bonded to seven Se2- atoms to form distorted corner-sharing KSe7 pentagonal bipyramids. There are a spread of K–Se bond distances ranging from 3.38–3.75 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.34–3.83 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.00 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.02 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.01 Å. In the fourth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.03 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms. In the sixth Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to three K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two Sb3+ atoms.},
doi = {10.17188/1266617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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