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Title: Materials Data on CaSiBO5 by Materials Project

Abstract

CaBSiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded inmore » a distorted single-bond geometry to two equivalent Ca and one B atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198768
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; CaSiBO5; B-Ca-O-Si
OSTI Identifier:
1732633
DOI:
https://doi.org/10.17188/1732633

Citation Formats

The Materials Project. Materials Data on CaSiBO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732633.
The Materials Project. Materials Data on CaSiBO5 by Materials Project. United States. doi:https://doi.org/10.17188/1732633
The Materials Project. 2020. "Materials Data on CaSiBO5 by Materials Project". United States. doi:https://doi.org/10.17188/1732633. https://www.osti.gov/servlets/purl/1732633. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732633,
title = {Materials Data on CaSiBO5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaBSiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.72 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent BO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one B, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one B, and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom.},
doi = {10.17188/1732633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}