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Title: Materials Data on SrLi4Ca(SiO4)2 by Materials Project

Abstract

Li4SrCa(SiO4)2 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pbcm 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 a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread ofmore » Ca–O bond distances ranging from 2.38–2.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-555089
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; SrLi4Ca(SiO4)2; Ca-Li-O-Si-Sr
OSTI Identifier:
1268622
DOI:
10.17188/1268622

Citation Formats

The Materials Project. Materials Data on SrLi4Ca(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268622.
The Materials Project. Materials Data on SrLi4Ca(SiO4)2 by Materials Project. United States. doi:10.17188/1268622.
The Materials Project. 2020. "Materials Data on SrLi4Ca(SiO4)2 by Materials Project". United States. doi:10.17188/1268622. https://www.osti.gov/servlets/purl/1268622. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1268622,
title = {Materials Data on SrLi4Ca(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4SrCa(SiO4)2 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pbcm 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 a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. Sr2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four LiO4 tetrahedra, corners with six SiO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CaO6 octahedra and corners with eight LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sr2+, one Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+, two equivalent Sr2+, and one Si4+ atom.},
doi = {10.17188/1268622},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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