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Title: Materials Data on Li(SiNi)6 by Materials Project

Abstract

Li(NiSi)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to eight Si+1.33- atoms to form LiSi8 hexagonal bipyramids that share corners with twelve equivalent NiSi6 octahedra, edges with three equivalent LiSi8 hexagonal bipyramids, and faces with twelve NiSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.61 Å) and six longer (2.80 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded to eight Si+1.33- atoms to form LiSi8 hexagonal bipyramids that share corners with twelve equivalent NiSi6 octahedra and faces with twelve equivalent NiSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.61 Å) and six longer (2.79 Å) Li–Si bond lengths. There are two inequivalent Ni+1.17+ sites. In the first Ni+1.17+ site, Ni+1.17+ is bonded to six Si+1.33- atoms to form distorted NiSi6 octahedra that share corners with two equivalent LiSi8 hexagonal bipyramids, corners with fourteen NiSi6 octahedra, edges with two equivalent NiSi6 octahedra, faces with two equivalent LiSi8 hexagonal bipyramids, and faces with four equivalent NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread ofmore » Ni–Si bond distances ranging from 2.34–2.53 Å. In the second Ni+1.17+ site, Ni+1.17+ is bonded to six Si+1.33- atoms to form distorted NiSi6 octahedra that share corners with two equivalent LiSi8 hexagonal bipyramids, corners with fourteen NiSi6 octahedra, edges with two equivalent NiSi6 octahedra, faces with two LiSi8 hexagonal bipyramids, and faces with four NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of Ni–Si bond distances ranging from 2.36–2.54 Å. There are four inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to one Li1+, six equivalent Ni+1.17+, and one Si+1.33- atom. The Si–Si bond length is 2.37 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to one Li1+, six Ni+1.17+, and one Si+1.33- atom. The Si–Si bond length is 2.38 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to one Li1+ and six Ni+1.17+ atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six Ni+1.17+ atoms.« less

Publication Date:
Other Number(s):
mp-15950
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; Li(SiNi)6; Li-Ni-Si
OSTI Identifier:
1191466
DOI:
https://doi.org/10.17188/1191466

Citation Formats

The Materials Project. Materials Data on Li(SiNi)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191466.
The Materials Project. Materials Data on Li(SiNi)6 by Materials Project. United States. doi:https://doi.org/10.17188/1191466
The Materials Project. 2020. "Materials Data on Li(SiNi)6 by Materials Project". United States. doi:https://doi.org/10.17188/1191466. https://www.osti.gov/servlets/purl/1191466. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1191466,
title = {Materials Data on Li(SiNi)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(NiSi)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to eight Si+1.33- atoms to form LiSi8 hexagonal bipyramids that share corners with twelve equivalent NiSi6 octahedra, edges with three equivalent LiSi8 hexagonal bipyramids, and faces with twelve NiSi6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.61 Å) and six longer (2.80 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded to eight Si+1.33- atoms to form LiSi8 hexagonal bipyramids that share corners with twelve equivalent NiSi6 octahedra and faces with twelve equivalent NiSi6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.61 Å) and six longer (2.79 Å) Li–Si bond lengths. There are two inequivalent Ni+1.17+ sites. In the first Ni+1.17+ site, Ni+1.17+ is bonded to six Si+1.33- atoms to form distorted NiSi6 octahedra that share corners with two equivalent LiSi8 hexagonal bipyramids, corners with fourteen NiSi6 octahedra, edges with two equivalent NiSi6 octahedra, faces with two equivalent LiSi8 hexagonal bipyramids, and faces with four equivalent NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 32–67°. There are a spread of Ni–Si bond distances ranging from 2.34–2.53 Å. In the second Ni+1.17+ site, Ni+1.17+ is bonded to six Si+1.33- atoms to form distorted NiSi6 octahedra that share corners with two equivalent LiSi8 hexagonal bipyramids, corners with fourteen NiSi6 octahedra, edges with two equivalent NiSi6 octahedra, faces with two LiSi8 hexagonal bipyramids, and faces with four NiSi6 octahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of Ni–Si bond distances ranging from 2.36–2.54 Å. There are four inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to one Li1+, six equivalent Ni+1.17+, and one Si+1.33- atom. The Si–Si bond length is 2.37 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to one Li1+, six Ni+1.17+, and one Si+1.33- atom. The Si–Si bond length is 2.38 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to one Li1+ and six Ni+1.17+ atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six Ni+1.17+ atoms.},
doi = {10.17188/1191466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}