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Title: Materials Data on Ga(PO3)3 by Materials Project

Abstract

Ga(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.00 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–1.99 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalentmore » GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.50 Å) and two longer (1.59 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1191240
Report Number(s):
mp-15560
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ga(PO3)3; Ga-O-P

Citation Formats

The Materials Project. Materials Data on Ga(PO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191240.
The Materials Project. Materials Data on Ga(PO3)3 by Materials Project. United States. https://doi.org/10.17188/1191240
The Materials Project. 2020. "Materials Data on Ga(PO3)3 by Materials Project". United States. https://doi.org/10.17188/1191240. https://www.osti.gov/servlets/purl/1191240.
@article{osti_1191240,
title = {Materials Data on Ga(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga(PO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.02 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.00 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–1.99 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.50 Å) and two longer (1.59 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two GaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1191240},
url = {https://www.osti.gov/biblio/1191240}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}