Materials Data on Na2CaZr2Si10O27 by Materials Project

Abstract

Na2CaZr2Si10O27 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.44 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. 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 two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one 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 ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 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 45°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. There are fourteen 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 distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 distorted bent 150 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ca atom.