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Title: Materials Data on RhSe2 by Materials Project

Abstract

RhSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with four equivalent RhSe6 octahedra, corners with two equivalent SeRh3Se tetrahedra, and edges with four equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.48–2.55 Å. In the second Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra, a cornercorner with one SeRh3Se tetrahedra, and edges with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.45–2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rh4+ and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded to three equivalent Rh4+ and one Se2- atom to form distorted SeRh3Se tetrahedra that share corners with three RhSe6 octahedra and corners with six equivalentmore » SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Rh4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Rh4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1192175
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; RhSe2; Rh-Se
OSTI Identifier:
1705816
DOI:
https://doi.org/10.17188/1705816

Citation Formats

The Materials Project. Materials Data on RhSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705816.
The Materials Project. Materials Data on RhSe2 by Materials Project. United States. doi:https://doi.org/10.17188/1705816
The Materials Project. 2020. "Materials Data on RhSe2 by Materials Project". United States. doi:https://doi.org/10.17188/1705816. https://www.osti.gov/servlets/purl/1705816. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1705816,
title = {Materials Data on RhSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {RhSe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with four equivalent RhSe6 octahedra, corners with two equivalent SeRh3Se tetrahedra, and edges with four equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.48–2.55 Å. In the second Rh4+ site, Rh4+ is bonded to six Se2- atoms to form RhSe6 octahedra that share corners with eight RhSe6 octahedra, a cornercorner with one SeRh3Se tetrahedra, and edges with two equivalent RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Rh–Se bond distances ranging from 2.45–2.53 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rh4+ and one Se2- atom. The Se–Se bond length is 2.56 Å. In the second Se2- site, Se2- is bonded to three equivalent Rh4+ and one Se2- atom to form distorted SeRh3Se tetrahedra that share corners with three RhSe6 octahedra and corners with six equivalent SeRh3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–81°. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Rh4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Rh4+ atoms.},
doi = {10.17188/1705816},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}