DOI: 10.17188/1740733
title: Materials Data on CaZr(SiO3)6 by Materials Project

description: (Ca2Zr2Si12O35)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Ca2Zr2Si12O35 framework. In the Ca2Zr2Si12O35 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.18 Å. There are six 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 ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a linear geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom.