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Title: Materials Data on K2MgFe(SiO3)8 by Materials Project

Abstract

K2MgFe(SiO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.35 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.26 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.30 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tiltmore » angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224578
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; K2MgFe(SiO3)8; Fe-K-Mg-O-Si
OSTI Identifier:
1728744
DOI:
https://doi.org/10.17188/1728744

Citation Formats

The Materials Project. Materials Data on K2MgFe(SiO3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1728744.
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The Materials Project. Materials Data on K2MgFe(SiO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1728744
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The Materials Project. 2020. "Materials Data on K2MgFe(SiO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1728744. https://www.osti.gov/servlets/purl/1728744. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1728744,
title = {Materials Data on K2MgFe(SiO3)8 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MgFe(SiO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.35 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.26 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.30 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom.},
doi = {10.17188/1728744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1728744
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