U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(BO3)2 by Materials Project
Abstract
Ca(BO3)2 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.69 Å. There are four 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 1.43–1.47 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 1.46–1.49 Å. In the third 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 1.44–1.53 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.54 Å) B–O bond length. There aremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200311
- 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; Ca(BO3)2; B-Ca-O
- OSTI Identifier:
- 1740537
- DOI:
- https://doi.org/10.17188/1740537
Citation Formats
The Materials Project. Materials Data on Ca(BO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740537.
The Materials Project. Materials Data on Ca(BO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740537
The Materials Project. 2020.
"Materials Data on Ca(BO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740537. https://www.osti.gov/servlets/purl/1740537. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740537,
title = {Materials Data on Ca(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(BO3)2 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.69 Å. There are four 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 1.43–1.47 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 1.46–1.49 Å. In the third 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 1.44–1.53 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.54 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.},
doi = {10.17188/1740537},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}