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Title: Materials Data on Mg2SiO4 by Materials Project

Abstract

Mg2SiO4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.89 Å) and three longer (1.98 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is one shorter (1.87 Å) and three longer (1.98 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalentmore » MgO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Mg–O bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Mg–O bond lengths. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.67 Å) and three longer (1.74 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.66 Å) and three longer (1.73 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with six MgO6 octahedra. There is three shorter (1.71 Å) and three longer (2.13 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with six MgO6 octahedra. There is three shorter (1.70 Å) and three longer (2.14 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is one shorter (1.66 Å) and three longer (1.68 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.66 Å) and one longer (1.69 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is one shorter (1.68 Å) and three longer (1.69 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mg2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mg2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-530852
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; Mg2SiO4; Mg-O-Si
OSTI Identifier:
1263272
DOI:
https://doi.org/10.17188/1263272

Citation Formats

The Materials Project. Materials Data on Mg2SiO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1263272.
The Materials Project. Materials Data on Mg2SiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1263272
The Materials Project. 2017. "Materials Data on Mg2SiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1263272. https://www.osti.gov/servlets/purl/1263272. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1263272,
title = {Materials Data on Mg2SiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2SiO4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.89 Å) and three longer (1.98 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is one shorter (1.87 Å) and three longer (1.98 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are three shorter (2.09 Å) and three longer (2.13 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Mg–O bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.91–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with six MgO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Mg–O bond lengths. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There is one shorter (1.67 Å) and three longer (1.74 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO6 octahedra and corners with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.66 Å) and three longer (1.73 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with six MgO6 octahedra. There is three shorter (1.71 Å) and three longer (2.13 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with six MgO6 octahedra. There is three shorter (1.70 Å) and three longer (2.14 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is one shorter (1.66 Å) and three longer (1.68 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is three shorter (1.66 Å) and one longer (1.69 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There is one shorter (1.68 Å) and three longer (1.69 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mg2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Mg2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mg2+ and one Si4+ atom.},
doi = {10.17188/1263272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}