Title: Materials Data on Mg10(SiO6)3 by Materials Project

Abstract

Mg10(SiO6)3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Mg–O bond distances ranging from 1.99–2.35 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two MgO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mg–Omore » bond distances ranging from 1.98–2.25 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–O bond distances ranging from 1.98–2.22 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one SiO6 octahedra, corners with four MgO6 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of Mg–O bond distances ranging from 2.00–2.31 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent SiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to six O atoms to form SiO6 octahedra that share corners with two MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.81 Å) and two longer (1.89 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There is two shorter (1.66 Å) and two longer (1.68 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Mg atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the third O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share a cornercorner with one OMg5Si octahedra, an edgeedge with one OMg5Si octahedra, and edges with six OMg4Si square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four Mg and one Si atom to form OMg4Si square pyramids that share corners with two equivalent OMg4Si square pyramids, edges with three OMg5Si octahedra, and edges with two OMg4Si square pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one Si atom. In the seventh O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share a cornercorner with one OMg5Si octahedra, an edgeedge with one OMg5Si octahedra, and edges with six OMg4Si square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to four Mg and one Si atom to form OMg4Si square pyramids that share corners with two equivalent OMg4Si square pyramids, edges with three OMg5Si octahedra, and edges with two OMg4Si square pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a trigonal planar geometry to three Mg atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1180416

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; Mg10(SiO6)3; Mg-O-Si

OSTI Identifier:

1748498

DOI:

https://doi.org/10.17188/1748498