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Title: Materials Data on MgMnZnSiO6 by Materials Project

Abstract

MgMnZnSiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mg–O bond distances ranging from 2.02–2.12 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners withmore » four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mn4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Zn2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1210711
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; MgMnZnSiO6; Mg-Mn-O-Si-Zn
OSTI Identifier:
1744261
DOI:
https://doi.org/10.17188/1744261

Citation Formats

The Materials Project. Materials Data on MgMnZnSiO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744261.
The Materials Project. Materials Data on MgMnZnSiO6 by Materials Project. United States. doi:https://doi.org/10.17188/1744261
The Materials Project. 2020. "Materials Data on MgMnZnSiO6 by Materials Project". United States. doi:https://doi.org/10.17188/1744261. https://www.osti.gov/servlets/purl/1744261. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1744261,
title = {Materials Data on MgMnZnSiO6 by Materials Project},
author = {The Materials Project},
abstractNote = {MgMnZnSiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mg–O bond distances ranging from 2.02–2.12 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is two shorter (1.95 Å) and two longer (2.01 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn4+ atom. In the second O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mn4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mn4+, one Zn2+, and one Si4+ atom.},
doi = {10.17188/1744261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}