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Title: Materials Data on Ca2MgFe(SiO3)4 by Materials Project

Abstract

Ca2MgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.80 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. There are two 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 equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt anglesmore » range from 33–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-1227399
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2MgFe(SiO3)4; Ca-Fe-Mg-O-Si
OSTI Identifier:
1686508
DOI:
https://doi.org/10.17188/1686508

Citation Formats

The Materials Project. Materials Data on Ca2MgFe(SiO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686508.
The Materials Project. Materials Data on Ca2MgFe(SiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1686508
The Materials Project. 2020. "Materials Data on Ca2MgFe(SiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1686508. https://www.osti.gov/servlets/purl/1686508. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1686508,
title = {Materials Data on Ca2MgFe(SiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2MgFe(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.80 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.20 Å. There are two 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 equivalent MgO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms.},
doi = {10.17188/1686508},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}