Materials Data on Ca2AlH10BrO8 by Materials Project
Ca2Al(H5O4)2Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one Ca2Al(H5O4)2 sheet oriented in the (0, 1, 0) direction. In the Ca2Al(H5O4)2 sheet, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.51 Å. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Al–O bond length. There are ten 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 0.98 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Al3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one H1+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284822
- Report Number(s):
- mp-695316
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ca2AlH10ClO8 by Materials Project
Materials Data on Ca2AlH10ClO8 by Materials Project