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Title: Materials Data on Rb2V(PO4)2 by Materials Project

Abstract

Rb2V(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.38 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.66 Å) and four longer (1.98 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bondedmore » in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent P5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-652776
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; Rb2V(PO4)2; O-P-Rb-V
OSTI Identifier:
1281183
DOI:
10.17188/1281183

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb2V(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281183.
Persson, Kristin, & Project, Materials. Materials Data on Rb2V(PO4)2 by Materials Project. United States. doi:10.17188/1281183.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb2V(PO4)2 by Materials Project". United States. doi:10.17188/1281183. https://www.osti.gov/servlets/purl/1281183. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1281183,
title = {Materials Data on Rb2V(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb2V(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.38 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.66 Å) and four longer (1.98 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent P5+ atoms.},
doi = {10.17188/1281183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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