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Title: Materials Data on KSb2PO8 by Materials Project

Abstract

KSb2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.36 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sb5+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-556756
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; KSb2PO8; K-O-P-Sb
OSTI Identifier:
1269520
DOI:
https://doi.org/10.17188/1269520

Citation Formats

The Materials Project. Materials Data on KSb2PO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269520.
The Materials Project. Materials Data on KSb2PO8 by Materials Project. United States. doi:https://doi.org/10.17188/1269520
The Materials Project. 2020. "Materials Data on KSb2PO8 by Materials Project". United States. doi:https://doi.org/10.17188/1269520. https://www.osti.gov/servlets/purl/1269520. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269520,
title = {Materials Data on KSb2PO8 by Materials Project},
author = {The Materials Project},
abstractNote = {KSb2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.36 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sb5+, and one P5+ atom.},
doi = {10.17188/1269520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}