Materials Data on PrP2(HO)7 by Materials Project
PrP2H5O6H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two PrP2H5O6 sheets oriented in the (0, 0, 1) direction. In each PrP2H5O6 sheet, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted tetrahedral geometry to two H+0.14+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one H+0.14+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are five inequivalent H+0.14+ sites. In the first H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.14+ site, H+0.14+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H+0.14+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ 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:
- 1287775
- Report Number(s):
- mp-734771
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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