U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3B6(H4O5)4 by Materials Project
Abstract
Ca3B6(H4O5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.34–2.53 Å. In the second 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 2.40–2.74 Å. There are three 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 1.47–1.49 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 1.48–1.52 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 1.46–1.51 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707129
- 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; Ca3B6(H4O5)4; B-Ca-H-O
- OSTI Identifier:
- 1286327
- DOI:
- https://doi.org/10.17188/1286327
Citation Formats
The Materials Project. Materials Data on Ca3B6(H4O5)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286327.
The Materials Project. Materials Data on Ca3B6(H4O5)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286327
The Materials Project. 2020.
"Materials Data on Ca3B6(H4O5)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286327. https://www.osti.gov/servlets/purl/1286327. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286327,
title = {Materials Data on Ca3B6(H4O5)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3B6(H4O5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 2.34–2.53 Å. In the second 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 2.40–2.74 Å. There are three 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 1.47–1.49 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 1.48–1.52 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 1.46–1.51 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom.},
doi = {10.17188/1286327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}