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Title: Materials Data on MgGeO3 by Materials Project

Abstract

MgGeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent MgO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent GeO4 tetrahedra. Themore » corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ge–O bond distances ranging from 1.72–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ge4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4575
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; MgGeO3; Ge-Mg-O
OSTI Identifier:
1208261
DOI:
10.17188/1208261

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on MgGeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208261.
Persson, Kristin, & Project, Materials. Materials Data on MgGeO3 by Materials Project. United States. doi:10.17188/1208261.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on MgGeO3 by Materials Project". United States. doi:10.17188/1208261. https://www.osti.gov/servlets/purl/1208261. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1208261,
title = {Materials Data on MgGeO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MgGeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent MgO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ge–O bond distances ranging from 1.72–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ge4+ atoms.},
doi = {10.17188/1208261},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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