Materials Data on CaH8(BrO6)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685411· OSTI ID:1685411

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1685411
• Report Number(s): mp-1182712
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Ca-H-O
CaH8(BrO6)2
crystal structure