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Title: Materials Data on RbVGa(PO5)2 by Materials Project

Abstract

RbVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.54 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bondmore » distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Rb and one V atom.« less

Authors:
Publication Date:
Other Number(s):
mp-863294
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; RbVGa(PO5)2; Ga-O-P-Rb-V
OSTI Identifier:
1309823
DOI:
https://doi.org/10.17188/1309823

Citation Formats

The Materials Project. Materials Data on RbVGa(PO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309823.
The Materials Project. Materials Data on RbVGa(PO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1309823
The Materials Project. 2020. "Materials Data on RbVGa(PO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1309823. https://www.osti.gov/servlets/purl/1309823. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1309823,
title = {Materials Data on RbVGa(PO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.54 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Rb and one V atom.},
doi = {10.17188/1309823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}