Materials Data on BaP2(HO4)2 by Materials Project
BaP2(HO4)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.91 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one P, and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P 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:
- 1286326
- Report Number(s):
- mp-707120
- Country of Publication:
- United States
- Language:
- English
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