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Title: Materials Data on Li2Ca3Be3Si3(O6F)2 by Materials Project

Abstract

Li2Ca3Be3Si3(O6F)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent O2- and one F1- atom to form LiO3F tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.01 Å. The Li–F bond length is 1.93 Å. In the second Li1+ site, Li1+ is bonded to three equivalent O2- and one F1- atom to form LiO3F tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.03 Å. The Li–F bond length is 1.89 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.58 Å. Both Ca–F bond lengths are 2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.66 Å. Both Ca–F bond lengths are 2.42 Å.more » Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two LiO3F tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO3F tetrahedra and corners with four equivalent BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one Be2+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three equivalent Ca2+ atoms to form distorted corner-sharing FLiCa3 tetrahedra. In the second F1- site, F1- is bonded to one Li1+ and three equivalent Ca2+ atoms to form distorted corner-sharing FLiCa3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-560036
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; Li2Ca3Be3Si3(O6F)2; Be-Ca-F-Li-O-Si
OSTI Identifier:
1271230
DOI:
https://doi.org/10.17188/1271230

Citation Formats

The Materials Project. Materials Data on Li2Ca3Be3Si3(O6F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271230.
The Materials Project. Materials Data on Li2Ca3Be3Si3(O6F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271230
The Materials Project. 2020. "Materials Data on Li2Ca3Be3Si3(O6F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271230. https://www.osti.gov/servlets/purl/1271230. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1271230,
title = {Materials Data on Li2Ca3Be3Si3(O6F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Ca3Be3Si3(O6F)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three equivalent O2- and one F1- atom to form LiO3F tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.01 Å. The Li–F bond length is 1.93 Å. In the second Li1+ site, Li1+ is bonded to three equivalent O2- and one F1- atom to form LiO3F tetrahedra that share corners with three equivalent BeO4 tetrahedra and corners with three equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.03 Å. The Li–F bond length is 1.89 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.58 Å. Both Ca–F bond lengths are 2.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.66 Å. Both Ca–F bond lengths are 2.42 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two LiO3F tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LiO3F tetrahedra and corners with four equivalent BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ca2+, one Be2+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three equivalent Ca2+ atoms to form distorted corner-sharing FLiCa3 tetrahedra. In the second F1- site, F1- is bonded to one Li1+ and three equivalent Ca2+ atoms to form distorted corner-sharing FLiCa3 tetrahedra.},
doi = {10.17188/1271230},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}