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Title: Materials Data on Li3Ni(SbO3)4 by Materials Project

Abstract

Li3Ni(SbO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are four inequivalent Sb+4.50+ sites. In the first Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 41–44°. There are a spread of Sb–O bond distances ranging from 2.00–2.11 Å. In the second Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. In the third Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six SbO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the fourth Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLiNiSb2 trigonal pyramids and an edgeedge with one OLi2Sb2 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with four OLiNiSb2 trigonal pyramids and edges with two OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni3+, and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNiSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Sb+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLi2Sb2 trigonal pyramids and an edgeedge with one OLiNiSb2 trigonal pyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-849457
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; Li3Ni(SbO3)4; Li-Ni-O-Sb
OSTI Identifier:
1308268
DOI:
https://doi.org/10.17188/1308268

Citation Formats

The Materials Project. Materials Data on Li3Ni(SbO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308268.
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The Materials Project. Materials Data on Li3Ni(SbO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1308268
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The Materials Project. 2020. "Materials Data on Li3Ni(SbO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1308268. https://www.osti.gov/servlets/purl/1308268. Pub date:Thu Jun 04 00:00:00 EDT 2020
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@article{osti_1308268,
title = {Materials Data on Li3Ni(SbO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ni(SbO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are four inequivalent Sb+4.50+ sites. In the first Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sb–O bond distances ranging from 2.00–2.11 Å. In the second Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. In the third Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six SbO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the fourth Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLiNiSb2 trigonal pyramids and an edgeedge with one OLi2Sb2 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with four OLiNiSb2 trigonal pyramids and edges with two OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni3+, and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNiSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Sb+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLi2Sb2 trigonal pyramids and an edgeedge with one OLiNiSb2 trigonal pyramid.},
doi = {10.17188/1308268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1308268
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