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Title: Materials Data on Sm6Ni20P13 by Materials Project

Abstract

Sm6Ni20P13 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 in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.93–2.98 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.88–2.97 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.38 Å. In the second Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.28 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.64 Å. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.27 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bondedmore » to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.36 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1208731
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; Sm6Ni20P13; Ni-P-Sm
OSTI Identifier:
1695277
DOI:
https://doi.org/10.17188/1695277

Citation Formats

The Materials Project. Materials Data on Sm6Ni20P13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1695277.
The Materials Project. Materials Data on Sm6Ni20P13 by Materials Project. United States. doi:https://doi.org/10.17188/1695277
The Materials Project. 2020. "Materials Data on Sm6Ni20P13 by Materials Project". United States. doi:https://doi.org/10.17188/1695277. https://www.osti.gov/servlets/purl/1695277. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1695277,
title = {Materials Data on Sm6Ni20P13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm6Ni20P13 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 in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.93–2.98 Å. In the second Sm2+ site, Sm2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Sm–P bond distances ranging from 2.88–2.97 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.38 Å. In the second Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.28 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.64 Å. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.27 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.36 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sm2+ and seven Ni+1.35+ atoms.},
doi = {10.17188/1695277},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}