Materials Data on CaP(HO3)2 by Materials Project
CaP(HO3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second 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. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ca, one P, and two H atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a single-bond geometry to one Ca 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:
- 1280449
- Report Number(s):
- mp-644443
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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