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Title: Materials Data on RbTa(CuSe2)2 by Materials Project

Abstract

RbTa(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.95 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometrymore » to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-11925
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; RbTa(CuSe2)2; Cu-Rb-Se-Ta
OSTI Identifier:
1188471
DOI:
https://doi.org/10.17188/1188471

Citation Formats

The Materials Project. Materials Data on RbTa(CuSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188471.
The Materials Project. Materials Data on RbTa(CuSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1188471
The Materials Project. 2020. "Materials Data on RbTa(CuSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1188471. https://www.osti.gov/servlets/purl/1188471. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1188471,
title = {Materials Data on RbTa(CuSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbTa(CuSe2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.95 Å. Ta5+ is bonded to four Se2- atoms to form TaSe4 tetrahedra that share edges with four CuSe4 tetrahedra. There are a spread of Ta–Se bond distances ranging from 2.42–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with two equivalent TaSe4 tetrahedra. There are three shorter (2.46 Å) and one longer (2.47 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Ta5+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+, one Ta5+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+, one Ta5+, and two Cu1+ atoms.},
doi = {10.17188/1188471},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}