Materials Data on Ca10Si5(ClO10)2 by Materials Project

Abstract

Ca10Si5(O10Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.75 Å. The Ca–Cl bond length is 2.82 Å. In the second Ca site, Ca is bonded to four O and two equivalent Cl atoms to form distorted CaCl2O4 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one CaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. There are one shorter (2.85 Å) and one longer (2.86 Å) Ca–Cl bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. There are one shorter (2.91 Å) and one longer (3.03 Å) Ca–Cl bond lengths. In the fourth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaCl2O4 octahedra, corners with three SiO4 tetrahedra, edges with three equivalent CaO7 hexagonal pyramids, an edgeedge with one CaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. In the fifth Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two CaCl2O4 octahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one CaO7 hexagonal pyramid, edges with three equivalent CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.75 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two CaCl2O4 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaCl2O4 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 38–75°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaCl2O4 octahedra, edges with two equivalent CaO7 hexagonal pyramids, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one ClCa5 square pyramid, a cornercorner with one OCa3Si trigonal pyramid, and edges with two equivalent OCa3Si tetrahedra. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent ClCa5 square pyramids, a cornercorner with one OCa3Si tetrahedra, and edges with two equivalent OCa3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. Cl is bonded to five Ca atoms to form ClCa5 square pyramids that share corners with two equivalent OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and edges with two equivalent ClCa5 square pyramids.