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Title: Materials Data on CaB3O10 by Materials Project

Abstract

CaB3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B and onemore » O atom. The O–O bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two O atoms. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca and two O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1193273
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; CaB3O10; B-Ca-O
OSTI Identifier:
1695086
DOI:
https://doi.org/10.17188/1695086

Citation Formats

The Materials Project. Materials Data on CaB3O10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1695086.
The Materials Project. Materials Data on CaB3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1695086
The Materials Project. 2019. "Materials Data on CaB3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1695086. https://www.osti.gov/servlets/purl/1695086. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1695086,
title = {Materials Data on CaB3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–3.01 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B and one O atom. The O–O bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two O atoms. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a trigonal planar geometry to one Ca and two O atoms.},
doi = {10.17188/1695086},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}