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Title: Materials Data on Sc2Ni12P7 by Materials Project

Abstract

Sc2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six equivalent P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.79 Å. In the second Sc2+ site, Sc2+ is bonded to six equivalent P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.79 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three ScP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bondmore » distances ranging from 2.21–2.29 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ScP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ScP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.52 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ScP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ScP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.28 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three ScP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Ni+1.42+ atoms.« less

Publication Date:
Other Number(s):
mp-3084
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; Sc2Ni12P7; Ni-P-Sc
OSTI Identifier:
1205196
DOI:
10.17188/1205196

Citation Formats

The Materials Project. Materials Data on Sc2Ni12P7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205196.
The Materials Project. Materials Data on Sc2Ni12P7 by Materials Project. United States. doi:10.17188/1205196.
The Materials Project. 2020. "Materials Data on Sc2Ni12P7 by Materials Project". United States. doi:10.17188/1205196. https://www.osti.gov/servlets/purl/1205196. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1205196,
title = {Materials Data on Sc2Ni12P7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sc2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six equivalent P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.79 Å. In the second Sc2+ site, Sc2+ is bonded to six equivalent P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.79 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three ScP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ScP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ScP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.52 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ScP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ScP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.28 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three ScP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Ni+1.42+ atoms.},
doi = {10.17188/1205196},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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