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Title: Materials Data on Sm2Ni12As7 by Materials Project

Abstract

Sm2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent As3- atoms to form distorted SmAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent SmAs6 pentagonal pyramids. All Sm–As bond lengths are 3.01 Å. In the second Sm2+ site, Sm2+ is bonded to six equivalent As3- atoms to form distorted SmAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent SmAs6 pentagonal pyramids. All Sm–As bond lengths are 2.99 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent SmAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three SmAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bondmore » distances ranging from 2.35–2.40 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four SmAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one SmAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.26–2.40 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent SmAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three SmAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.44 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four SmAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one SmAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.41–2.64 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.42+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1191854
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; Sm2Ni12As7; As-Ni-Sm
OSTI Identifier:
1753549
DOI:
https://doi.org/10.17188/1753549

Citation Formats

The Materials Project. Materials Data on Sm2Ni12As7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753549.
The Materials Project. Materials Data on Sm2Ni12As7 by Materials Project. United States. doi:https://doi.org/10.17188/1753549
The Materials Project. 2020. "Materials Data on Sm2Ni12As7 by Materials Project". United States. doi:https://doi.org/10.17188/1753549. https://www.osti.gov/servlets/purl/1753549. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753549,
title = {Materials Data on Sm2Ni12As7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded to six equivalent As3- atoms to form distorted SmAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent SmAs6 pentagonal pyramids. All Sm–As bond lengths are 3.01 Å. In the second Sm2+ site, Sm2+ is bonded to six equivalent As3- atoms to form distorted SmAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent SmAs6 pentagonal pyramids. All Sm–As bond lengths are 2.99 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent SmAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three SmAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.40 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four SmAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one SmAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.26–2.40 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent SmAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three SmAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.44 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four SmAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one SmAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.41–2.64 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.42+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.42+ atoms.},
doi = {10.17188/1753549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}