Materials Data on NaCd2(SiO3)3 by Materials Project

Abstract

NaCd2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.96 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.39 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.43 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 corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the second O site, O is bonded to three Cd and one Si atom to form distorted edge-sharing OCd3Si tetrahedra. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Cd, and one Si atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.