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Title: Materials Data on Rb3ErV2O8 by Materials Project

Abstract

Rb3ErV2O8 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 in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.32 Å. In the second 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 VO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.22 Å) and six longer (3.52 Å) Rb–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Er–O bond lengths are 2.26 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+more » and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Er3+, and one V5+ atom.« less

Publication Date:
Other Number(s):
mp-1209331
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; Rb3ErV2O8; Er-O-Rb-V
OSTI Identifier:
1664145
DOI:
https://doi.org/10.17188/1664145

Citation Formats

The Materials Project. Materials Data on Rb3ErV2O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664145.
The Materials Project. Materials Data on Rb3ErV2O8 by Materials Project. United States. doi:https://doi.org/10.17188/1664145
The Materials Project. 2019. "Materials Data on Rb3ErV2O8 by Materials Project". United States. doi:https://doi.org/10.17188/1664145. https://www.osti.gov/servlets/purl/1664145. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1664145,
title = {Materials Data on Rb3ErV2O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3ErV2O8 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 in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.32 Å. In the second 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 VO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.22 Å) and six longer (3.52 Å) Rb–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Er–O bond lengths are 2.26 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Er3+, and one V5+ atom.},
doi = {10.17188/1664145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}