Materials Data on CdGeO3 by Materials Project

Abstract

CdGeO3 is Esseneite-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.34 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.36–2.65 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.81 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.84 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form corner-sharing GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. All Ge–O bond lengths are 1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ge–O bond lengths are 1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.89–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cd2+ and two Ge4+ atoms.