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Title: Materials Data on Be3Fe4Si3TeO12 by Materials Project

Abstract

Be3Fe4Si3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+more » site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.73 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are one shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704630
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; Be3Fe4Si3TeO12; Be-Fe-O-Si-Te
OSTI Identifier:
1285753
DOI:
https://doi.org/10.17188/1285753

Citation Formats

The Materials Project. Materials Data on Be3Fe4Si3TeO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285753.
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The Materials Project. Materials Data on Be3Fe4Si3TeO12 by Materials Project. United States. doi:https://doi.org/10.17188/1285753
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The Materials Project. 2020. "Materials Data on Be3Fe4Si3TeO12 by Materials Project". United States. doi:https://doi.org/10.17188/1285753. https://www.osti.gov/servlets/purl/1285753. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1285753,
title = {Materials Data on Be3Fe4Si3TeO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Be3Fe4Si3TeO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.73 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the fourth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are a spread of Fe–O bond distances ranging from 2.03–2.09 Å. In the sixth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.71 Å. There are one shorter (2.03 Å) and two longer (2.08 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded in a distorted trigonal non-coplanar geometry to one Te2- and three O2- atoms. The Fe–Te bond length is 2.72 Å. There are one shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.},
doi = {10.17188/1285753},
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/10.17188/1285753
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