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Title: Materials Data on MgZrSi2O7 by Materials Project

Abstract

MgZrSi2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to eight O2- atoms to form distorted MgO8 hexagonal bipyramids that share edges with two equivalent MgO8 hexagonal bipyramids, edges with four equivalent ZrO8 hexagonal bipyramids, and edges with six SiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.41 Å. Zr4+ is bonded to eight O2- atoms to form distorted ZrO8 hexagonal bipyramids that share edges with two equivalent ZrO8 hexagonal bipyramids, edges with four equivalent MgO8 hexagonal bipyramids, and edges with six SiO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.35 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SiO6 octahedra, edges with two equivalent MgO8 hexagonal bipyramids, and edges with four equivalent ZrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.78 Å) and four longer (1.79 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SiO6 octahedra, edges with two equivalent ZrO8more » hexagonal bipyramids, and edges with four equivalent MgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.80 Å) and two longer (1.83 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Zr4+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Zr4+ atoms to form corner-sharing OMg2Zr2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1221993
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; MgZrSi2O7; Mg-O-Si-Zr
OSTI Identifier:
1729351
DOI:
https://doi.org/10.17188/1729351

Citation Formats

The Materials Project. Materials Data on MgZrSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729351.
The Materials Project. Materials Data on MgZrSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1729351
The Materials Project. 2020. "Materials Data on MgZrSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1729351. https://www.osti.gov/servlets/purl/1729351. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729351,
title = {Materials Data on MgZrSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {MgZrSi2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mg2+ is bonded to eight O2- atoms to form distorted MgO8 hexagonal bipyramids that share edges with two equivalent MgO8 hexagonal bipyramids, edges with four equivalent ZrO8 hexagonal bipyramids, and edges with six SiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.41 Å. Zr4+ is bonded to eight O2- atoms to form distorted ZrO8 hexagonal bipyramids that share edges with two equivalent ZrO8 hexagonal bipyramids, edges with four equivalent MgO8 hexagonal bipyramids, and edges with six SiO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.35 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SiO6 octahedra, edges with two equivalent MgO8 hexagonal bipyramids, and edges with four equivalent ZrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.78 Å) and four longer (1.79 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six SiO6 octahedra, edges with two equivalent ZrO8 hexagonal bipyramids, and edges with four equivalent MgO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.80 Å) and two longer (1.83 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Zr4+, and two Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Zr4+ atoms to form corner-sharing OMg2Zr2 tetrahedra.},
doi = {10.17188/1729351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}