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Title: Materials Data on LiInSiO4 by Materials Project

Abstract

LiInSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent InO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, an edgeedge with one InO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging frommore » 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7205
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; LiInSiO4; In-Li-O-Si
OSTI Identifier:
1287190
DOI:
10.17188/1287190

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiInSiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287190.
Persson, Kristin, & Project, Materials. Materials Data on LiInSiO4 by Materials Project. United States. doi:10.17188/1287190.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiInSiO4 by Materials Project". United States. doi:10.17188/1287190. https://www.osti.gov/servlets/purl/1287190. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287190,
title = {Materials Data on LiInSiO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiInSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent InO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, an edgeedge with one InO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Si4+ atom.},
doi = {10.17188/1287190},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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