Materials Data on ZnP2(HO3)2 by Materials Project
ZnP2(HO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PHO3 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. The P–H bond length is 1.41 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ 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:
- 1285653
- Report Number(s):
- mp-703593
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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