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Title: Materials Data on Ca2SiO4F by Materials Project

Abstract

Ca2SiO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. There are one shorter (2.27 Å) and one longer (2.33 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are one shorter (2.37 Å) and one longer (2.50 Å) Ca–F bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with four equivalent FCa4 tetrahedra, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Simore » atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. F is bonded to four Ca atoms to form distorted FCa4 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with four equivalent OCa3Si trigonal pyramids, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid.« less

Authors:
Publication Date:
Other Number(s):
mp-1201156
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; Ca2SiO4F; Ca-F-O-Si
OSTI Identifier:
1672404
DOI:
https://doi.org/10.17188/1672404

Citation Formats

The Materials Project. Materials Data on Ca2SiO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672404.
The Materials Project. Materials Data on Ca2SiO4F by Materials Project. United States. doi:https://doi.org/10.17188/1672404
The Materials Project. 2020. "Materials Data on Ca2SiO4F by Materials Project". United States. doi:https://doi.org/10.17188/1672404. https://www.osti.gov/servlets/purl/1672404. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672404,
title = {Materials Data on Ca2SiO4F by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2SiO4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.70 Å. There are one shorter (2.27 Å) and one longer (2.33 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.95 Å. There are one shorter (2.37 Å) and one longer (2.50 Å) Ca–F bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share corners with four equivalent FCa4 tetrahedra, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. F is bonded to four Ca atoms to form distorted FCa4 tetrahedra that share corners with two equivalent FCa4 tetrahedra, corners with four equivalent OCa3Si trigonal pyramids, an edgeedge with one FCa4 tetrahedra, and an edgeedge with one OCa3Si trigonal pyramid.},
doi = {10.17188/1672404},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}