Materials Data on Ca6Si2H6O13 by Materials Project

Abstract

Ca6Si2H6O13 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.90 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. There are four 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 CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.64 Å) and one longer (1.66 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 six CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.64 Å) and one longer (1.66 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 six CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to three equivalent Ca2+ and two Si4+ atoms.