Materials Data on CaP2H6O7 by Materials Project
CaP2H6O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share corners with four PHO3 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one PHO3 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.54 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two 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 1.52–1.59 Å. There are six 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 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the sixth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one P5+, and one H+0.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H+0.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H+0.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H+0.33+ 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:
- 1200103
- Report Number(s):
- mp-24452
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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