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Title: Materials Data on Li8Sc5Fe3(SiO3)16 by Materials Project

Abstract

Li8Sc5Fe3(SiO3)16 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.66 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. There are three inequivalent Sc3+ sites. In themore » first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.26 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.63 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 a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.63 Å) and three 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 a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form distorted corner-sharing OLiScFeSi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-775186
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; Li8Sc5Fe3(SiO3)16; Fe-Li-O-Sc-Si
OSTI Identifier:
1302837
DOI:
https://doi.org/10.17188/1302837

Citation Formats

The Materials Project. Materials Data on Li8Sc5Fe3(SiO3)16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302837.
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The Materials Project. Materials Data on Li8Sc5Fe3(SiO3)16 by Materials Project. United States. doi:https://doi.org/10.17188/1302837
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The Materials Project. 2020. "Materials Data on Li8Sc5Fe3(SiO3)16 by Materials Project". United States. doi:https://doi.org/10.17188/1302837. https://www.osti.gov/servlets/purl/1302837. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1302837,
title = {Materials Data on Li8Sc5Fe3(SiO3)16 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8Sc5Fe3(SiO3)16 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.66 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.67 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.69 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.26 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.63 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 a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.63 Å) and three 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 a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form distorted corner-sharing OLiScFeSi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Sc3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms.},
doi = {10.17188/1302837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1302837
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