U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaAlPO4F by Materials Project
Abstract
NaAlPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. The Na–F bond length is 2.18 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. F1- is bonded in a 3-coordinate geometrymore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-8678
- 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; NaAlPO4F; Al-F-Na-O-P
- OSTI Identifier:
- 1312167
- DOI:
- https://doi.org/10.17188/1312167
Citation Formats
The Materials Project. Materials Data on NaAlPO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312167.
The Materials Project. Materials Data on NaAlPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1312167
The Materials Project. 2020.
"Materials Data on NaAlPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1312167. https://www.osti.gov/servlets/purl/1312167. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1312167,
title = {Materials Data on NaAlPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {NaAlPO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. The Na–F bond length is 2.18 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Al3+ atoms.},
doi = {10.17188/1312167},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}