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Title: Materials Data on Y2As7Rh12 by Materials Project

Abstract

Y2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Y–Rh bond lengths. There are three shorter (3.12 Å) and three longer (3.13 Å) Y–As bond lengths. In the second Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.15 Å. There are three shorter (3.10 Å) and three longer (3.11 Å) Y–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.62 Å. In the second Rh site, Rh is bonded in a 6-coordinatemore » geometry to two equivalent Y 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 YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.« less

Publication Date:
Other Number(s):
mp-1216186
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; Y2As7Rh12; As-Rh-Y
OSTI Identifier:
1680589
DOI:
https://doi.org/10.17188/1680589

Citation Formats

The Materials Project. Materials Data on Y2As7Rh12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680589.
The Materials Project. Materials Data on Y2As7Rh12 by Materials Project. United States. doi:https://doi.org/10.17188/1680589
The Materials Project. 2020. "Materials Data on Y2As7Rh12 by Materials Project". United States. doi:https://doi.org/10.17188/1680589. https://www.osti.gov/servlets/purl/1680589. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680589,
title = {Materials Data on Y2As7Rh12 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Y–Rh bond lengths. There are three shorter (3.12 Å) and three longer (3.13 Å) Y–As bond lengths. In the second Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.15 Å. There are three shorter (3.10 Å) and three longer (3.11 Å) Y–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.62 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y 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 YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.},
doi = {10.17188/1680589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}