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Title: Materials Data on Ca(BO2)2 by Materials Project

Abstract

CaB2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the fourth B3+ site,more » B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-556826
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; Ca(BO2)2; B-Ca-O
OSTI Identifier:
1269560
DOI:
https://doi.org/10.17188/1269560

Citation Formats

The Materials Project. Materials Data on Ca(BO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269560.
The Materials Project. Materials Data on Ca(BO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1269560
The Materials Project. 2020. "Materials Data on Ca(BO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1269560. https://www.osti.gov/servlets/purl/1269560. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269560,
title = {Materials Data on Ca(BO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaB2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms.},
doi = {10.17188/1269560},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}