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Title: Materials Data on CuAs2S4(O2F3)4 by Materials Project

Abstract

CuAs2S4(O2F3)4 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuAs2S4(O2F3)4 clusters. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.31 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two 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 (1.48 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 (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degreesmore » geometry to one Cu2+ 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 single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S4+ atom. There are six 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 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 distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.« less

Publication Date:
Other Number(s):
mp-556926
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; CuAs2S4(O2F3)4; As-Cu-F-O-S
OSTI Identifier:
1269613
DOI:
10.17188/1269613

Citation Formats

The Materials Project. Materials Data on CuAs2S4(O2F3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269613.
The Materials Project. Materials Data on CuAs2S4(O2F3)4 by Materials Project. United States. doi:10.17188/1269613.
The Materials Project. 2020. "Materials Data on CuAs2S4(O2F3)4 by Materials Project". United States. doi:10.17188/1269613. https://www.osti.gov/servlets/purl/1269613. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1269613,
title = {Materials Data on CuAs2S4(O2F3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuAs2S4(O2F3)4 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuAs2S4(O2F3)4 clusters. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.31 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share a cornercorner with one CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two 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 (1.48 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 (1.48 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ 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 single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S4+ atom. There are six 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 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 distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.},
doi = {10.17188/1269613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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