Materials Data on ZrP2(HO3)2 by Materials Project
Zr(HPO3)2. crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one P5+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1199872
- Report Number(s):
- mp-24030
- Country of Publication:
- United States
- Language:
- English
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