Materials Data on HfP2(H3O5)2 by Materials Project
Abstract
HfP2(HO4)2(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one HfP2(HO4)2 sheet oriented in the (0, 0, 1) direction. In the HfP2(HO4)2 sheet, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.02–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 5–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-697913
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; HfP2(H3O5)2; H-Hf-O-P
- OSTI Identifier:
- 1285254
- DOI:
- https://doi.org/10.17188/1285254
Citation Formats
The Materials Project. Materials Data on HfP2(H3O5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285254.
The Materials Project. Materials Data on HfP2(H3O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1285254
The Materials Project. 2020.
"Materials Data on HfP2(H3O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1285254. https://www.osti.gov/servlets/purl/1285254. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1285254,
title = {Materials Data on HfP2(H3O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {HfP2(HO4)2(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one HfP2(HO4)2 sheet oriented in the (0, 0, 1) direction. In the HfP2(HO4)2 sheet, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.02–2.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 5–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Hf4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1285254},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}