Materials Data on CaPH5O6 by Materials Project
CaHPO4(H2O)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaHPO4(H2O)2 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.85 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are five 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six 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+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
- 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:
- 1200068
- Report Number(s):
- mp-24389
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Na4ZnP3H32C3NO22 by Materials Project
Materials Data on Ca8P6H12O29 by Materials Project