Materials Data on Ca3SiO5 by Materials Project

Abstract

Ca3SiO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-nine inequivalent Ca2+ sites. In the first 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 2.35–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. In the third 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 2.35–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 13–76°. There are a spread of Ca–O bond distances ranging from 2.28–2.51 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.02 Å. In the sixth 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 2.28–2.70 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ca–O bond distances ranging from 2.36–2.43 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 70–74°. There are a spread of Ca–O bond distances ranging from 2.28–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and faces with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the tenth 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 four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and faces with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the eleventh Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one SiO4 tetrahedra, and faces with three CaO6 octahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Ca–O bond distances ranging from 2.30–2.72 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–71°. There are a spread of Ca–O bond distances ranging from 2.29–2.54 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, an edgeedge with one CaO6 pentagonal pyramid, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–73°. There are a spread of Ca–O bond distances ranging from 2.32–2.61 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–77°. There are a spread of Ca–O bond distances ranging from 2.31–2.54 Å. In the fifteenth 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 2.34–2.74 Å. In the sixteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CaO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and edges with four CaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–O bond distances ranging from 2.36–2.56 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, a faceface with one CaO6 octahedra, and a faceface with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 71–73°. There are a spread of Ca–O bond distances ranging from 2.28–2.64 Å. In the eighteenth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with three CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, an edgeedge with one CaO6 pentagonal pyramid, an edgeedge with one SiO4 tetrahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. There are a spread of Ca–O bond distances ranging from 2.35–2.73 Å. In the nineteenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the twenty-first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, edges with two CaO6 octahedra, and a faceface with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 24–77°. There are a spread of Ca–O bond distances ranging from 2.29–2.49 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. In the twenty-third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.43 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and faces with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ca–O bond distances ranging from 2.29–2.47 Å. In the twenty-fifth 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 2.32–2.53 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with four CaO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and faces with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–76°. There are a spread of Ca–O bond distances ranging from 2.35–2.44 Å. In the twenty-seventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.78 Å. In the twenty-eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three CaO6 octahedra, corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and a faceface with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–75°. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the twenty-ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–73°. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, and edges with two CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–64°. There is one shorter (1.65 Å) and three 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 CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. There is three shorter (1.65 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 CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.65 Å) and one longer (1.68 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 eight CaO6 octahedra and corners with two CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–66°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight CaO6 octahedra and a cornercorner with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth 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 CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 50–66°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 43–78°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4