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Title: Materials Data on AgBTe4C(OF4)5 by Materials Project

Abstract

AgBCTe4(OF4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AgBCTe4(OF4)5 clusters. Ag1+ is bonded in a 7-coordinate geometry to one C4+ and two O2- atoms. The Ag–C bond length is 2.04 Å. There are one shorter (2.31 Å) and one longer (2.45 Å) Ag–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There ismore » three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the fourth Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te+5.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Te+5.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-559834
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; AgBTe4C(OF4)5; Ag-B-C-F-O-Te
OSTI Identifier:
1271091
DOI:
https://doi.org/10.17188/1271091

Citation Formats

The Materials Project. Materials Data on AgBTe4C(OF4)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271091.
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The Materials Project. Materials Data on AgBTe4C(OF4)5 by Materials Project. United States. doi:https://doi.org/10.17188/1271091
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The Materials Project. 2020. "Materials Data on AgBTe4C(OF4)5 by Materials Project". United States. doi:https://doi.org/10.17188/1271091. https://www.osti.gov/servlets/purl/1271091. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1271091,
title = {Materials Data on AgBTe4C(OF4)5 by Materials Project},
author = {The Materials Project},
abstractNote = {AgBCTe4(OF4)5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AgBCTe4(OF4)5 clusters. Ag1+ is bonded in a 7-coordinate geometry to one C4+ and two O2- atoms. The Ag–C bond length is 2.04 Å. There are one shorter (2.31 Å) and one longer (2.45 Å) Ag–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. C4+ is bonded in a linear geometry to one Ag1+ and one O2- atom. The C–O bond length is 1.14 Å. There are four inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.89 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the third Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.90 Å. There is three shorter (1.87 Å) and two longer (1.88 Å) Te–F bond length. In the fourth Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one BO4 tetrahedra. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.86–1.88 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te+5.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one Te+5.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one B3+, and one Te+5.50+ atom. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom.},
doi = {10.17188/1271091},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1271091
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