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Title: Materials Data on Rb3AsSe16 by Materials Project

Abstract

Rb3AsSe16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a q6 geometry to twelve equivalent Se+0.50- atoms. All Rb–Se bond lengths are 3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Se+0.50- atoms to form RbSe12 cuboctahedra that share edges with six equivalent RbSe12 cuboctahedra and faces with two equivalent AsSe4 tetrahedra. There are six shorter (3.67 Å) and six longer (3.90 Å) Rb–Se bond lengths. As5+ is bonded to four equivalent Se+0.50- atoms to form AsSe4 tetrahedra that share faces with four equivalent RbSe12 cuboctahedra. All As–Se bond lengths are 2.37 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two Rb1+ and three Se+0.50- atoms. There are two shorter (2.42 Å) and one longer (3.28 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one As5+, and three equivalent Se+0.50- atoms.

Publication Date:
Other Number(s):
mp-29501
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; Rb3AsSe16; As-Rb-Se
OSTI Identifier:
1203975
DOI:
10.17188/1203975

Citation Formats

The Materials Project. Materials Data on Rb3AsSe16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203975.
The Materials Project. Materials Data on Rb3AsSe16 by Materials Project. United States. doi:10.17188/1203975.
The Materials Project. 2020. "Materials Data on Rb3AsSe16 by Materials Project". United States. doi:10.17188/1203975. https://www.osti.gov/servlets/purl/1203975. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203975,
title = {Materials Data on Rb3AsSe16 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3AsSe16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a q6 geometry to twelve equivalent Se+0.50- atoms. All Rb–Se bond lengths are 3.88 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Se+0.50- atoms to form RbSe12 cuboctahedra that share edges with six equivalent RbSe12 cuboctahedra and faces with two equivalent AsSe4 tetrahedra. There are six shorter (3.67 Å) and six longer (3.90 Å) Rb–Se bond lengths. As5+ is bonded to four equivalent Se+0.50- atoms to form AsSe4 tetrahedra that share faces with four equivalent RbSe12 cuboctahedra. All As–Se bond lengths are 2.37 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two Rb1+ and three Se+0.50- atoms. There are two shorter (2.42 Å) and one longer (3.28 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one As5+, and three equivalent Se+0.50- atoms.},
doi = {10.17188/1203975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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