U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaHf2(PO4)3 by Materials Project
Abstract
NaHf2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Hf–O bond lengths. 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 23–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-40161
- 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; NaHf2(PO4)3; Hf-Na-O-P
- OSTI Identifier:
- 1207763
- DOI:
- https://doi.org/10.17188/1207763
Citation Formats
The Materials Project. Materials Data on NaHf2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207763.
The Materials Project. Materials Data on NaHf2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1207763
The Materials Project. 2020.
"Materials Data on NaHf2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1207763. https://www.osti.gov/servlets/purl/1207763. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1207763,
title = {Materials Data on NaHf2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaHf2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Hf–O bond lengths. 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 23–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.},
doi = {10.17188/1207763},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}