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Title: Materials Data on MgCu2(SiO3)4 by Materials Project

Abstract

MgCu2(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 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 MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu3+, and onemore » Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-756830
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; MgCu2(SiO3)4; Cu-Mg-O-Si
OSTI Identifier:
1290638
DOI:
https://doi.org/10.17188/1290638

Citation Formats

The Materials Project. Materials Data on MgCu2(SiO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290638.
The Materials Project. Materials Data on MgCu2(SiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1290638
The Materials Project. 2020. "Materials Data on MgCu2(SiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1290638. https://www.osti.gov/servlets/purl/1290638. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290638,
title = {Materials Data on MgCu2(SiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MgCu2(SiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.89 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 MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cu3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1290638},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}