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

Abstract

RbTa(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.99 Å) Ta–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ta5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.

Authors:
Publication Date:
Other Number(s):
mp-554412
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; RbTa(PO4)2; O-P-Rb-Ta
OSTI Identifier:
1267891
DOI:
https://doi.org/10.17188/1267891

Citation Formats

The Materials Project. Materials Data on RbTa(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267891.
The Materials Project. Materials Data on RbTa(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1267891
The Materials Project. 2020. "Materials Data on RbTa(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1267891. https://www.osti.gov/servlets/purl/1267891. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1267891,
title = {Materials Data on RbTa(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbTa(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.27 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.99 Å) Ta–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ta5+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.},
doi = {10.17188/1267891},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}