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Title: Materials Data on KSbP(O2F)2 by Materials Project

Abstract

KSbP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.92–3.08 Å. There are a spread of K–F bond distances ranging from 2.65–2.89 Å. Sb5+ is bonded to three O2- and two F1- atoms to form SbO3F2 square pyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.12 Å. There is one shorter (1.93 Å) and one longer (2.00 Å) Sb–F bond length. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO3F2 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P4+ atom.more » In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-1199953
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; KSbP(O2F)2; F-K-O-P-Sb
OSTI Identifier:
1699341
DOI:
https://doi.org/10.17188/1699341

Citation Formats

The Materials Project. Materials Data on KSbP(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699341.
The Materials Project. Materials Data on KSbP(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1699341
The Materials Project. 2020. "Materials Data on KSbP(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1699341. https://www.osti.gov/servlets/purl/1699341. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699341,
title = {Materials Data on KSbP(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KSbP(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.92–3.08 Å. There are a spread of K–F bond distances ranging from 2.65–2.89 Å. Sb5+ is bonded to three O2- and two F1- atoms to form SbO3F2 square pyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.12 Å. There is one shorter (1.93 Å) and one longer (2.00 Å) Sb–F bond length. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO3F2 square pyramids. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb5+ atom.},
doi = {10.17188/1699341},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}