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Title: Materials Data on Ga3P6O31 by Materials Project

Abstract

(Ga(PO4)2)6(O2)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four trioxirane molecules, sixteen water molecules, and one Ga(PO4)2 framework. In the Ga(PO4)2 framework, there are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. All Ga–O bond lengths are 1.79 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. All Ga–O bond lengths are 1.98 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ga–O bond length. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-second O site, O is bonded in a single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one P atom.« less

Publication Date:
Other Number(s):
mp-1199824
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; Ga3P6O31; Ga-O-P
OSTI Identifier:
1729117
DOI:
https://doi.org/10.17188/1729117

Citation Formats

The Materials Project. Materials Data on Ga3P6O31 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729117.
The Materials Project. Materials Data on Ga3P6O31 by Materials Project. United States. doi:https://doi.org/10.17188/1729117
The Materials Project. 2019. "Materials Data on Ga3P6O31 by Materials Project". United States. doi:https://doi.org/10.17188/1729117. https://www.osti.gov/servlets/purl/1729117. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729117,
title = {Materials Data on Ga3P6O31 by Materials Project},
author = {The Materials Project},
abstractNote = {(Ga(PO4)2)6(O2)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four trioxirane molecules, sixteen water molecules, and one Ga(PO4)2 framework. In the Ga(PO4)2 framework, there are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. All Ga–O bond lengths are 1.79 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. All Ga–O bond lengths are 1.98 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There is four shorter (1.97 Å) and two longer (1.98 Å) Ga–O bond length. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the twenty-second O site, O is bonded in a single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one P atom.},
doi = {10.17188/1729117},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}