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Title: Materials Data on Er2As7Rh12 by Materials Project

Abstract

Er2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. All Er–Rh bond lengths are 3.13 Å. There are three shorter (3.11 Å) and three longer (3.12 Å) Er–As bond lengths. In the second Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. There are three shorter (3.13 Å) and three longer (3.14 Å) Er–Rh bond lengths. All Er–As bond lengths are 3.10 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.63 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and fourmore » As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.62 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 6-coordinate geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1225165
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; Er2As7Rh12; As-Er-Rh
OSTI Identifier:
1715281
DOI:
https://doi.org/10.17188/1715281

Citation Formats

The Materials Project. Materials Data on Er2As7Rh12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715281.
The Materials Project. Materials Data on Er2As7Rh12 by Materials Project. United States. doi:https://doi.org/10.17188/1715281
The Materials Project. 2020. "Materials Data on Er2As7Rh12 by Materials Project". United States. doi:https://doi.org/10.17188/1715281. https://www.osti.gov/servlets/purl/1715281. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1715281,
title = {Materials Data on Er2As7Rh12 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. All Er–Rh bond lengths are 3.13 Å. There are three shorter (3.11 Å) and three longer (3.12 Å) Er–As bond lengths. In the second Er site, Er is bonded to six equivalent Rh and six equivalent As atoms to form distorted ErAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent ErAs6Rh6 cuboctahedra. There are three shorter (3.13 Å) and three longer (3.14 Å) Er–Rh bond lengths. All Er–As bond lengths are 3.10 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.63 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Er and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.42–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four ErAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one ErAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.62 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 6-coordinate geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.},
doi = {10.17188/1715281},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}