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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.
The Materials Project. Materials Data on FeAs2S4(O2F3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1740127
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
@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}
}