Materials Data on NaCd2(GeO3)3 by Materials Project

Abstract

NaCd2(GeO3)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 seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.93 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 GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.43 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.42 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two equivalent OCd3Ge tetrahedra, a cornercorner with one ONaCd2Ge trigonal pyramid, edges with two OCd3Ge tetrahedra, and an edgeedge with one ONaCd2Ge trigonal pyramid. In the second O site, O is bonded to three Cd and one Ge atom to form distorted OCd3Ge tetrahedra that share corners with two equivalent OCd3Ge tetrahedra, corners with three equivalent ONaCd2Ge trigonal pyramids, and edges with two OCd3Ge tetrahedra. In the third O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two Ge atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two Cd and one Ge atom. In the sixth O site, O is bonded to one Na, two Cd, and one Ge atom to form a mixture of distorted corner and edge-sharing ONaCd2Ge trigonal pyramids. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Cd, and one Ge atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Cd, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Ge atoms.