U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaCaB5(H7O4)3 by Materials Project
Abstract
NaCaB5H13O12(H2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, four molecular hydrogen molecules, and one NaCaB5H13O12 framework. In the NaCaB5H13O12 framework, Na is bonded in a 7-coordinate geometry to five H and two equivalent O atoms. There are a spread of Na–H bond distances ranging from 2.33–2.52 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Na–O bond lengths. Ca is bonded in a 6-coordinate geometry to one H and five O atoms. The Ca–H bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are five 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 1.36–1.43 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 1.47–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210880
- 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; NaCaB5(H7O4)3; B-Ca-H-Na-O
- OSTI Identifier:
- 1698586
- DOI:
- https://doi.org/10.17188/1698586
Citation Formats
The Materials Project. Materials Data on NaCaB5(H7O4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698586.
The Materials Project. Materials Data on NaCaB5(H7O4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1698586
The Materials Project. 2020.
"Materials Data on NaCaB5(H7O4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1698586. https://www.osti.gov/servlets/purl/1698586. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1698586,
title = {Materials Data on NaCaB5(H7O4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaCaB5H13O12(H2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen molecules, four molecular hydrogen molecules, and one NaCaB5H13O12 framework. In the NaCaB5H13O12 framework, Na is bonded in a 7-coordinate geometry to five H and two equivalent O atoms. There are a spread of Na–H bond distances ranging from 2.33–2.52 Å. There are one shorter (2.39 Å) and one longer (2.57 Å) Na–O bond lengths. Ca is bonded in a 6-coordinate geometry to one H and five O atoms. The Ca–H bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are five 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 1.36–1.43 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 1.47–1.50 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. 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 1.46–1.52 Å. In the fifth 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 1.48–1.50 Å. There are thirteen inequivalent H sites. In the first H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.77 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in an L-shaped geometry to one Ca and one H atom. The H–H bond length is 0.76 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one H atom. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighth H site, H is bonded in a distorted single-bond geometry to one Na atom. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the tenth H site, H is bonded in a distorted L-shaped geometry to one Na and one H atom. The H–H bond length is 0.75 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the twelfth H site, H is bonded in a distorted single-bond geometry to one Na and one H atom. In the thirteenth H site, H is bonded in a single-bond geometry to one H atom. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to one B and two H atoms. In the third O site, O is bonded in a 3-coordinate geometry to one B and two H atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the tenth O site, O is bonded in a distorted water-like geometry to one B and one H atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms.},
doi = {10.17188/1698586},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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