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Title: Materials Data on K4Sb2Se2(O3F2)3 by Materials Project

Abstract

K4Sb2Se2(O3F2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.07 Å. There are a spread of K–F bond distances ranging from 2.70–2.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. There are a spread of K–F bond distances ranging from 2.80–3.09 Å. Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SeO4 tetrahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.99–2.03 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se5+more » site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb5+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Se5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-1205085
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; K4Sb2Se2(O3F2)3; F-K-O-Sb-Se
OSTI Identifier:
1710630
DOI:
https://doi.org/10.17188/1710630

Citation Formats

The Materials Project. Materials Data on K4Sb2Se2(O3F2)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710630.
The Materials Project. Materials Data on K4Sb2Se2(O3F2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1710630
The Materials Project. 2019. "Materials Data on K4Sb2Se2(O3F2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1710630. https://www.osti.gov/servlets/purl/1710630. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1710630,
title = {Materials Data on K4Sb2Se2(O3F2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Sb2Se2(O3F2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.89–3.07 Å. There are a spread of K–F bond distances ranging from 2.70–2.80 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. There are a spread of K–F bond distances ranging from 2.80–3.09 Å. Sb5+ is bonded to two O2- and three F1- atoms to form distorted SbO2F3 square pyramids that share corners with two SeO4 tetrahedra. There are one shorter (2.43 Å) and one longer (2.46 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.99–2.03 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent SbO2F3 square pyramids. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb5+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Se5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb5+ atom.},
doi = {10.17188/1710630},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}