Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on FeAs2S4(O2F3)4 by Materials Project

Abstract

FeAs2S4(O2F3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeAs2S4(O2F3)4 clusters. Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Fe–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of As–F bond distances ranging from 1.75–1.88 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å)more » S–O bond length. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Fe2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe2+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204738
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; FeAs2S4(O2F3)4; As-F-Fe-O-S
OSTI Identifier:
1740127
DOI:
https://doi.org/10.17188/1740127

Citation Formats

The Materials Project. Materials Data on FeAs2S4(O2F3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740127.
Copy to clipboard
The Materials Project. Materials Data on FeAs2S4(O2F3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1740127
Copy to clipboard
The Materials Project. 2020. "Materials Data on FeAs2S4(O2F3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1740127. https://www.osti.gov/servlets/purl/1740127. Pub date:Sat May 02 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1740127,
title = {Materials Data on FeAs2S4(O2F3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {FeAs2S4(O2F3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeAs2S4(O2F3)4 clusters. Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Fe–F bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of As–F bond distances ranging from 1.75–1.88 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.75–1.84 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Fe2+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Fe2+ and one As5+ atom.},
doi = {10.17188/1740127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1740127
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: