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Title: Materials Data on Rb3Lu(PO4)2 by Materials Project

Abstract

Rb3Lu(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.37 Å) and six longer (3.40 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.82 Å) and six longer (2.97 Å) Rb–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to threemore » Rb1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1103735
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; Rb3Lu(PO4)2; Lu-O-P-Rb
OSTI Identifier:
1677837
DOI:
https://doi.org/10.17188/1677837

Citation Formats

The Materials Project. Materials Data on Rb3Lu(PO4)2 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1677837.
The Materials Project. Materials Data on Rb3Lu(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677837
The Materials Project. 2018. "Materials Data on Rb3Lu(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677837. https://www.osti.gov/servlets/purl/1677837. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1677837,
title = {Materials Data on Rb3Lu(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Lu(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.37 Å) and six longer (3.40 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.82 Å) and six longer (2.97 Å) Rb–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom.},
doi = {10.17188/1677837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}