U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2Fe2P3O8F7 by Materials Project
Abstract
Cs2Fe2P3O8F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four O2- and eight F1- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.68 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.58 Å. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There is one shorter (1.89 Å) and one longer (2.04 Å) Fe–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles rangemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200525
- 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; Cs2Fe2P3O8F7; Cs-F-Fe-O-P
- OSTI Identifier:
- 1673005
- DOI:
- https://doi.org/10.17188/1673005
Citation Formats
The Materials Project. Materials Data on Cs2Fe2P3O8F7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1673005.
The Materials Project. Materials Data on Cs2Fe2P3O8F7 by Materials Project. United States. doi:https://doi.org/10.17188/1673005
The Materials Project. 2020.
"Materials Data on Cs2Fe2P3O8F7 by Materials Project". United States. doi:https://doi.org/10.17188/1673005. https://www.osti.gov/servlets/purl/1673005. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1673005,
title = {Materials Data on Cs2Fe2P3O8F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Fe2P3O8F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four O2- and eight F1- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.68 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.58 Å. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There is one shorter (1.89 Å) and one longer (2.04 Å) Fe–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.},
doi = {10.17188/1673005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}