DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K4Ga8P8O32F by Materials Project

Abstract

K4Ga8P8O32F crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. There are two inequivalent Ga+2.62+ sites. In the first Ga+2.62+ site, Ga+2.62+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.89–1.91 Å. In the second Ga+2.62+ site, Ga+2.62+ is bonded to four O2- and one F1- atom to form GaO4F trigonal bipyramids that share corners with four PO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. There is three shorter (1.92 Å) and one longer (1.99 Å) Ga–O bond length. The Ga–F bond length is 2.40 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 a cornercorner with one GaO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO4more » tetrahedra and a cornercorner with one GaO4F trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ga+2.62+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. F1- is bonded in a tetrahedral geometry to four equivalent Ga+2.62+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1197093
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K4Ga8P8O32F; F-Ga-K-O-P
OSTI Identifier:
1682729
DOI:
https://doi.org/10.17188/1682729

Citation Formats

The Materials Project. Materials Data on K4Ga8P8O32F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682729.
The Materials Project. Materials Data on K4Ga8P8O32F by Materials Project. United States. doi:https://doi.org/10.17188/1682729
The Materials Project. 2020. "Materials Data on K4Ga8P8O32F by Materials Project". United States. doi:https://doi.org/10.17188/1682729. https://www.osti.gov/servlets/purl/1682729. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1682729,
title = {Materials Data on K4Ga8P8O32F by Materials Project},
author = {The Materials Project},
abstractNote = {K4Ga8P8O32F crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.25 Å. There are two inequivalent Ga+2.62+ sites. In the first Ga+2.62+ site, Ga+2.62+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.89–1.91 Å. In the second Ga+2.62+ site, Ga+2.62+ is bonded to four O2- and one F1- atom to form GaO4F trigonal bipyramids that share corners with four PO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. There is three shorter (1.92 Å) and one longer (1.99 Å) Ga–O bond length. The Ga–F bond length is 2.40 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 a cornercorner with one GaO4 tetrahedra and corners with three equivalent GaO4F trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra and a cornercorner with one GaO4F trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ga+2.62+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ga+2.62+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ga+2.62+, and one P5+ atom. F1- is bonded in a tetrahedral geometry to four equivalent Ga+2.62+ atoms.},
doi = {10.17188/1682729},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}