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

Title: Materials Data on Cr2C13SN3(O2F)5 by Materials Project

Abstract

Cr2C13N3S(O2F)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr2C13N3S(O2F)5 clusters. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. There are thirteen inequivalent C+2.31+ sites. In the first C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.31+ site, C+2.31+ ismore » bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.19 Å. In the ninth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.31+ site, C+2.31+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.30 Å) and two longer (1.36 Å) C–N bond length. In the eleventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+2.31+ and one S2- atom. The N–S bond length is 1.69 Å. In the third N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. S2- is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of S–F bond distances ranging from 1.61–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-699555
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; Cr2C13SN3(O2F)5; C-Cr-F-N-O-S
OSTI Identifier:
1285534
DOI:
https://doi.org/10.17188/1285534

Citation Formats

The Materials Project. Materials Data on Cr2C13SN3(O2F)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285534.
The Materials Project. Materials Data on Cr2C13SN3(O2F)5 by Materials Project. United States. doi:https://doi.org/10.17188/1285534
The Materials Project. 2020. "Materials Data on Cr2C13SN3(O2F)5 by Materials Project". United States. doi:https://doi.org/10.17188/1285534. https://www.osti.gov/servlets/purl/1285534. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285534,
title = {Materials Data on Cr2C13SN3(O2F)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2C13N3S(O2F)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Cr2C13N3S(O2F)5 clusters. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six C+2.31+ atoms. There are a spread of Cr–C bond distances ranging from 1.90–1.93 Å. There are thirteen inequivalent C+2.31+ sites. In the first C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.19 Å. In the ninth C+2.31+ site, C+2.31+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.31+ site, C+2.31+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.30 Å) and two longer (1.36 Å) C–N bond length. In the eleventh C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.31+ site, C+2.31+ is bonded in a linear geometry to one Cr3+ and one N3- atom. The C–N bond length is 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one C+2.31+ and one S2- atom. The N–S bond length is 1.69 Å. In the third N3- site, N3- is bonded in a linear geometry to two C+2.31+ atoms. S2- is bonded in an octahedral geometry to one N3- and five F1- atoms. There are a spread of S–F bond distances ranging from 1.61–1.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.31+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1285534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}