Materials Data on CaPH3O4 by Materials Project
CaPH3O4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaPH3O4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent PHO3 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.62 Å. P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ 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:
- 1199956
- Report Number(s):
- mp-24170
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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