Materials Data on Ca3SiO5 by Materials Project

Abstract

Ca3SiO5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and faces with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ca–O bond distances ranging from 2.37–2.51 Å. There are three 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 corners with six equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.64 Å) and three longer (1.65 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 CaO6 octahedra and corners with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There is three shorter (1.66 Å) and one longer (1.67 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 six equivalent CaO6 octahedra and corners with three equivalent CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form corner-sharing OCa3Si tetrahedra. The corner-sharing octahedra tilt angles range from 13–63°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form corner-sharing OCa3Si tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. In the seventh O2- site, O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with six OCa3Si tetrahedra and faces with two OCa6 octahedra. In the eighth O2- site, O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with three equivalent OCa6 octahedra, corners with three equivalent OCa3Si tetrahedra, and a faceface with one OCa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with three equivalent OCa6 octahedra, corners with three equivalent OCa3Si tetrahedra, and a faceface with one OCa6 octahedra. The corner-sharing octahedral tilt angles are 1°.