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Title: Materials Data on Si2Ni5P3 by Materials Project

Abstract

Ni5Si2P3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to four Si4- and two equivalent P+0.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. There are one shorter (2.21 Å) and one longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.80+ site, Ni+1.80+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing NiP6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ni–P bond distances ranging from 2.24–2.44 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to two equivalent Si4- and four P+0.33- atoms. There are one shorter (2.30 Å) and one longer (2.43 Å) Ni–Si bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.71 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to four equivalent Si4- and two equivalent P+0.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.57 Å. There are one shorter (2.23 Å) and one longer (2.38 Å) Ni–P bondmore » lengths. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to two equivalent Si4- and four P+0.33- atoms. There are one shorter (2.28 Å) and one longer (2.72 Å) Ni–Si bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.39 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to six Ni+1.80+ and one P+0.33- atom. The Si–P bond length is 2.67 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to six Ni+1.80+ and one P+0.33- atom. The Si–P bond length is 2.86 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 6-coordinate geometry to six Ni+1.80+ atoms. In the second P+0.33- site, P+0.33- is bonded in a 8-coordinate geometry to six Ni+1.80+ and two Si4- atoms. In the third P+0.33- site, P+0.33- is bonded in a 6-coordinate geometry to six Ni+1.80+ atoms.« less

Publication Date:
Other Number(s):
mp-649521
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; Si2Ni5P3; Ni-P-Si
OSTI Identifier:
1280897
DOI:
10.17188/1280897

Citation Formats

The Materials Project. Materials Data on Si2Ni5P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280897.
The Materials Project. Materials Data on Si2Ni5P3 by Materials Project. United States. doi:10.17188/1280897.
The Materials Project. 2020. "Materials Data on Si2Ni5P3 by Materials Project". United States. doi:10.17188/1280897. https://www.osti.gov/servlets/purl/1280897. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280897,
title = {Materials Data on Si2Ni5P3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni5Si2P3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Ni+1.80+ sites. In the first Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to four Si4- and two equivalent P+0.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. There are one shorter (2.21 Å) and one longer (2.34 Å) Ni–P bond lengths. In the second Ni+1.80+ site, Ni+1.80+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing NiP6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Ni–P bond distances ranging from 2.24–2.44 Å. In the third Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to two equivalent Si4- and four P+0.33- atoms. There are one shorter (2.30 Å) and one longer (2.43 Å) Ni–Si bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.71 Å. In the fourth Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to four equivalent Si4- and two equivalent P+0.33- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.57 Å. There are one shorter (2.23 Å) and one longer (2.38 Å) Ni–P bond lengths. In the fifth Ni+1.80+ site, Ni+1.80+ is bonded in a 6-coordinate geometry to two equivalent Si4- and four P+0.33- atoms. There are one shorter (2.28 Å) and one longer (2.72 Å) Ni–Si bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.39 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 7-coordinate geometry to six Ni+1.80+ and one P+0.33- atom. The Si–P bond length is 2.67 Å. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to six Ni+1.80+ and one P+0.33- atom. The Si–P bond length is 2.86 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 6-coordinate geometry to six Ni+1.80+ atoms. In the second P+0.33- site, P+0.33- is bonded in a 8-coordinate geometry to six Ni+1.80+ and two Si4- atoms. In the third P+0.33- site, P+0.33- is bonded in a 6-coordinate geometry to six Ni+1.80+ atoms.},
doi = {10.17188/1280897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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