Materials Data on Na3Fe2P2O10F by Materials Project
Abstract
Na3Fe2P2O10F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. The Na–F bond length is 2.53 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. The Na–F bond length is 2.44 Å. In the third Na site, Na is bonded in a distorted square co-planar geometry to four O and one F atom. There are two shorter (2.37 Å) and two longer (2.44 Å) Na–O bond lengths. The Na–F bond length is 2.86 Å. Fe is bonded to five O and one F atom to form distorted FeO5F octahedra that share a cornercorner with one FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.73–2.10 Å. The Fe–F bond length is 2.03 Å. There are two inequivalent P sites. In the firstmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221362
- 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; Na3Fe2P2O10F; F-Fe-Na-O-P
- OSTI Identifier:
- 1693148
- DOI:
- https://doi.org/10.17188/1693148
Citation Formats
The Materials Project. Materials Data on Na3Fe2P2O10F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1693148.
The Materials Project. Materials Data on Na3Fe2P2O10F by Materials Project. United States. doi:https://doi.org/10.17188/1693148
The Materials Project. 2020.
"Materials Data on Na3Fe2P2O10F by Materials Project". United States. doi:https://doi.org/10.17188/1693148. https://www.osti.gov/servlets/purl/1693148. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1693148,
title = {Materials Data on Na3Fe2P2O10F by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Fe2P2O10F crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. The Na–F bond length is 2.53 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. The Na–F bond length is 2.44 Å. In the third Na site, Na is bonded in a distorted square co-planar geometry to four O and one F atom. There are two shorter (2.37 Å) and two longer (2.44 Å) Na–O bond lengths. The Na–F bond length is 2.86 Å. Fe is bonded to five O and one F atom to form distorted FeO5F octahedra that share a cornercorner with one FeO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 1.73–2.10 Å. The Fe–F bond length is 2.03 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5F octahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO5F octahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.55 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one P atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Fe, and one P atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Fe, and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Na and one Fe atom. F is bonded in a 4-coordinate geometry to three Na and two equivalent Fe atoms.},
doi = {10.17188/1693148},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}