U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2B5H2ClO10 by Materials Project
Abstract
Ca2B5H2O10Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 hexagonal pyramids that share corners with five BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.55 Å. The Ca–Cl bond length is 2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.41–2.92 Å. The Ca–Cl bond length is 2.77 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CaClO6 hexagonal pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CaClO6 hexagonal pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24595
- 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; Ca2B5H2ClO10; B-Ca-Cl-H-O
- OSTI Identifier:
- 1200156
- DOI:
- https://doi.org/10.17188/1200156
Citation Formats
The Materials Project. Materials Data on Ca2B5H2ClO10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200156.
The Materials Project. Materials Data on Ca2B5H2ClO10 by Materials Project. United States. doi:https://doi.org/10.17188/1200156
The Materials Project. 2020.
"Materials Data on Ca2B5H2ClO10 by Materials Project". United States. doi:https://doi.org/10.17188/1200156. https://www.osti.gov/servlets/purl/1200156. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1200156,
title = {Materials Data on Ca2B5H2ClO10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2B5H2O10Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 hexagonal pyramids that share corners with five BO4 tetrahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.43–2.55 Å. The Ca–Cl bond length is 2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.41–2.92 Å. The Ca–Cl bond length is 2.77 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CaClO6 hexagonal pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CaClO6 hexagonal pyramids and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CaClO6 hexagonal pyramid, corners with two BO4 tetrahedra, and an edgeedge with one CaClO6 hexagonal pyramid. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. 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 1.37–1.40 Å. There are two 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 0.99 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one 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 distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one 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 one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. Cl1- is bonded in an L-shaped geometry to two Ca2+ atoms.},
doi = {10.17188/1200156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}
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