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

Title: Materials Data on CoAs2S4(O2F3)4 by Materials Project

Abstract

CoAs2S4(O2F3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoAs2S4(O2F3)4 clusters. Co2+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Co–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 CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.75–1.85 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of As–F bond distances ranging from 1.76–1.86 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 (1.46 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 (1.46 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 (1.47 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 linear geometry to one Co2+ 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 bent 150 degrees geometry to one Co2+ 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 bent 150 degrees geometry to one Co2+ 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 Co2+ 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 bent 150 degrees geometry to one Co2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Co2+ and 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 single-bond geometry to one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1198499
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CoAs2S4(O2F3)4; As-Co-F-O-S
OSTI Identifier:
1759243
DOI:
https://doi.org/10.17188/1759243

Citation Formats

The Materials Project. Materials Data on CoAs2S4(O2F3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759243.
The Materials Project. Materials Data on CoAs2S4(O2F3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1759243
The Materials Project. 2020. "Materials Data on CoAs2S4(O2F3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1759243. https://www.osti.gov/servlets/purl/1759243. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759243,
title = {Materials Data on CoAs2S4(O2F3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CoAs2S4(O2F3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoAs2S4(O2F3)4 clusters. Co2+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with two AsF6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Co–O bond distances ranging from 2.06–2.10 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Co–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 CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.75–1.85 Å. In the second As5+ site, As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of As–F bond distances ranging from 1.76–1.86 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 (1.46 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 (1.46 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 (1.47 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 linear geometry to one Co2+ 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 bent 150 degrees geometry to one Co2+ 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 bent 150 degrees geometry to one Co2+ 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 Co2+ 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 bent 150 degrees geometry to one Co2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to 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 bent 150 degrees geometry to one Co2+ and 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 single-bond geometry to one As5+ atom.},
doi = {10.17188/1759243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}