Materials Data on Ca2CuB2(HO)12 by Materials Project
Ca2CuB2(HO)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are six 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.00 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 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Cu2+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Cu2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, 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:
- 1288808
- Report Number(s):
- mp-752783
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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