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Title: Materials Data on Fe3(SiO4)2 by Materials Project

Abstract

Fe3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.01 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.99 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.96 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that sharemore » corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.02 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.02 Å. 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 six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-850744
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; Fe3(SiO4)2; Fe-O-Si
OSTI Identifier:
1308762
DOI:
https://doi.org/10.17188/1308762

Citation Formats

The Materials Project. Materials Data on Fe3(SiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308762.
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The Materials Project. Materials Data on Fe3(SiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1308762
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The Materials Project. 2020. "Materials Data on Fe3(SiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1308762. https://www.osti.gov/servlets/purl/1308762. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1308762,
title = {Materials Data on Fe3(SiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.01 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.99 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.96 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.02 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.02 Å. 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 six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with seven FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Fe+2.67+ and one Si4+ atom.},
doi = {10.17188/1308762},
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/10.17188/1308762
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