skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2Ni3SbO8 by Materials Project

Abstract

Li2Ni3SbO8 is Hausmannite-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.92 Å) and one longer (2.07 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent NiO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There is one shorter (1.82 Å) and three longer (1.92 Å) Li–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spreadmore » of Ni–O bond distances ranging from 1.88–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are three shorter (1.99 Å) and three longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni3+, and one Sb5+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with three OLiNi3 tetrahedra, corners with two equivalent OLiNi2Sb trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and edges with two equivalent OLiNi2Sb trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra, corners with three equivalent OLiNi2Sb trigonal pyramids, and edges with three equivalent OLiNi2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra and corners with six equivalent OLiNi2Sb trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-772333
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; Li2Ni3SbO8; Li-Ni-O-Sb
OSTI Identifier:
1301186
DOI:
10.17188/1301186

Citation Formats

The Materials Project. Materials Data on Li2Ni3SbO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301186.
The Materials Project. Materials Data on Li2Ni3SbO8 by Materials Project. United States. doi:10.17188/1301186.
The Materials Project. 2020. "Materials Data on Li2Ni3SbO8 by Materials Project". United States. doi:10.17188/1301186. https://www.osti.gov/servlets/purl/1301186. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301186,
title = {Materials Data on Li2Ni3SbO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ni3SbO8 is Hausmannite-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.92 Å) and one longer (2.07 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent NiO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There is one shorter (1.82 Å) and three longer (1.92 Å) Li–O bond length. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ni–O bond distances ranging from 1.88–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are three shorter (1.99 Å) and three longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni3+, and one Sb5+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with three OLiNi3 tetrahedra, corners with two equivalent OLiNi2Sb trigonal pyramids, an edgeedge with one OLiNi3 tetrahedra, and edges with two equivalent OLiNi2Sb trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form distorted OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra, corners with three equivalent OLiNi2Sb trigonal pyramids, and edges with three equivalent OLiNi2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ni3+ atoms to form OLiNi3 tetrahedra that share corners with three equivalent OLiNi3 tetrahedra and corners with six equivalent OLiNi2Sb trigonal pyramids.},
doi = {10.17188/1301186},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: