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Title: Materials Data on Sb3C2N(OF8)2 by Materials Project

Abstract

C2NO2Sb3F16 is Millerite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 38305-77-0 molecules and four Sb3F16 clusters. In each Sb3F16 cluster, there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sb–F bond distances ranging from 1.89–2.13 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 Å. In the third Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+more » atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.« less

Publication Date:
Other Number(s):
mp-566334
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; Sb3C2N(OF8)2; C-F-N-O-Sb
OSTI Identifier:
1273380
DOI:
10.17188/1273380

Citation Formats

The Materials Project. Materials Data on Sb3C2N(OF8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273380.
The Materials Project. Materials Data on Sb3C2N(OF8)2 by Materials Project. United States. doi:10.17188/1273380.
The Materials Project. 2020. "Materials Data on Sb3C2N(OF8)2 by Materials Project". United States. doi:10.17188/1273380. https://www.osti.gov/servlets/purl/1273380. Pub date:Thu May 28 00:00:00 EDT 2020
@article{osti_1273380,
title = {Materials Data on Sb3C2N(OF8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C2NO2Sb3F16 is Millerite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 38305-77-0 molecules and four Sb3F16 clusters. In each Sb3F16 cluster, there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sb–F bond distances ranging from 1.89–2.13 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 Å. In the third Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},
doi = {10.17188/1273380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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