Materials Data on MgSi(HO)6 by Materials Project

Abstract

MgSi(HO)6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Si–O bond distances ranging from 1.80–1.84 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, one Si4+, and one H1+ atom.