Title: Materials Data on MgSiO3 by Materials Project

Abstract

MgSiO3 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eighteen inequivalent Mg2+ sites. In the first Mg2+ site, 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 2.02–2.07 Å. In the second Mg2+ site, 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 2.01–2.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.44 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.62 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.47 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distancesmore » ranging from 2.17–2.61 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.19–2.48 Å. In the eighth Mg2+ site, 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 2.03–2.06 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.46 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.58 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.48 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.63 Å. In the thirteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.54 Å. In the fourteenth Mg2+ site, 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 1.99–2.04 Å. In the fifteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.50 Å. In the sixteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.60 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.13–2.54 Å. In the eighteenth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.17–2.43 Å. There are eighteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.78–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the ninth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.81–1.83 Å. In the tenth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.77–1.84 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.79–1.82 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra and corners with two SiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the sixteenth 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 SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.65 Å. In the eighteenth 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 SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.63 Å) and two longer (1.68 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Mg2+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded to three Mg2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramid« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-530986

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; MgSiO3; Mg-O-Si

OSTI Identifier:

1263286

DOI:

https://doi.org/10.17188/1263286