U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(B2O5)3 by Materials Project
Abstract
Ca(B2O5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.04 Å. There are six inequivalent B sites. In the first 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 1.36–1.40 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 1.47–1.49 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 1.35–1.41 Å. In the fourth 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 1.46–1.50 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a 1-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204348
- 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(B2O5)3; B-Ca-O
- OSTI Identifier:
- 1652106
- DOI:
- https://doi.org/10.17188/1652106
Citation Formats
The Materials Project. Materials Data on Ca(B2O5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652106.
The Materials Project. Materials Data on Ca(B2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652106
The Materials Project. 2020.
"Materials Data on Ca(B2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652106. https://www.osti.gov/servlets/purl/1652106. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1652106,
title = {Materials Data on Ca(B2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(B2O5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.04 Å. There are six inequivalent B sites. In the first 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 1.36–1.40 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 1.47–1.49 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 1.35–1.41 Å. In the fourth 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 1.46–1.50 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.28–1.43 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. 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 bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a single-bond geometry to one B atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the twelfth O site, O is bonded in a distorted linear geometry to one Ca and one B atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.},
doi = {10.17188/1652106},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}