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Title: Materials Data on BaSbSe2F by Materials Project

Abstract

BaSbSe2F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaSbSe2F sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four F1- atoms. Both Ba–Se bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three Se2- and four F1- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.79 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.54–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to twomore » Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Sb3+, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.54–3.63 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-558946
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; BaSbSe2F; Ba-F-Sb-Se
OSTI Identifier:
1270570
DOI:
https://doi.org/10.17188/1270570

Citation Formats

The Materials Project. Materials Data on BaSbSe2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270570.
The Materials Project. Materials Data on BaSbSe2F by Materials Project. United States. doi:https://doi.org/10.17188/1270570
The Materials Project. 2020. "Materials Data on BaSbSe2F by Materials Project". United States. doi:https://doi.org/10.17188/1270570. https://www.osti.gov/servlets/purl/1270570. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1270570,
title = {Materials Data on BaSbSe2F by Materials Project},
author = {The Materials Project},
abstractNote = {BaSbSe2F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaSbSe2F sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four F1- atoms. Both Ba–Se bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three Se2- and four F1- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.79 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.54–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Sb3+, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.54–3.63 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra.},
doi = {10.17188/1270570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}