Materials Data on CaH8(BrO6)2 by Materials Project
Abstract
CaH8(O6Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Br)2 ribbon oriented in the (0, 1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 a single-bond geometry to one O atom. The H–O bond length is 0.98 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 O atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H site, H is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1182712
- 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; CaH8(BrO6)2; Br-Ca-H-O
- OSTI Identifier:
- 1685411
- DOI:
- https://doi.org/10.17188/1685411
Citation Formats
The Materials Project. Materials Data on CaH8(BrO6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685411.
The Materials Project. Materials Data on CaH8(BrO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685411
The Materials Project. 2020.
"Materials Data on CaH8(BrO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685411. https://www.osti.gov/servlets/purl/1685411. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1685411,
title = {Materials Data on CaH8(BrO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaH8(O6Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Br)2 ribbon oriented in the (0, 1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 a single-bond geometry to one O atom. The H–O bond length is 0.98 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 O atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh 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 eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the seventh O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.66 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.64 Å. In the ninth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a tetrahedral geometry to four O atoms. In the second Br site, Br is bonded in a tetrahedral geometry to four O atoms.},
doi = {10.17188/1685411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}