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Title: Materials Data on KPO3 by Materials Project

Abstract

KPO3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO6 octahedra. All K–O bond lengths are 2.81 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one KO6 octahedra. There are three shorter (2.83 Å) and three longer (2.89 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and faces with two KO6 octahedra. There are three shorter (2.70 Å) and three longer (2.79 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bondedmore » in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two KO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra, corners with three KO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1196581
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; KPO3; K-O-P
OSTI Identifier:
1753088
DOI:
https://doi.org/10.17188/1753088

Citation Formats

The Materials Project. Materials Data on KPO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1753088.
The Materials Project. Materials Data on KPO3 by Materials Project. United States. doi:https://doi.org/10.17188/1753088
The Materials Project. 2019. "Materials Data on KPO3 by Materials Project". United States. doi:https://doi.org/10.17188/1753088. https://www.osti.gov/servlets/purl/1753088. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1753088,
title = {Materials Data on KPO3 by Materials Project},
author = {The Materials Project},
abstractNote = {KPO3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO6 octahedra. All K–O bond lengths are 2.81 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one KO6 octahedra. There are three shorter (2.83 Å) and three longer (2.89 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and faces with two KO6 octahedra. There are three shorter (2.70 Å) and three longer (2.79 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two KO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra, corners with three KO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.},
doi = {10.17188/1753088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}