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

Abstract

RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.63 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.11 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 three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is three shorter (1.54 Å) and one longer (1.55 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 three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the second O site, O ismore » bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Sc, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three equivalent Rb and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196883
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; RbSc(PO4)2; O-P-Rb-Sc
OSTI Identifier:
1672480
DOI:
https://doi.org/10.17188/1672480

Citation Formats

The Materials Project. Materials Data on RbSc(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672480.
The Materials Project. Materials Data on RbSc(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672480
The Materials Project. 2020. "Materials Data on RbSc(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672480. https://www.osti.gov/servlets/purl/1672480. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1672480,
title = {Materials Data on RbSc(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.63 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.11 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 three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is three shorter (1.54 Å) and one longer (1.55 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 three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Sc, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three equivalent Rb and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one P atom.},
doi = {10.17188/1672480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}