Materials Data on Ti2CdO6 by Materials Project

Abstract

Ti2CdO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the third Ti site, Ti is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ti–O bond distances ranging from 1.91–2.17 Å. In the fourth Ti site, Ti is bonded to four O atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.75–1.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ti and one Cd atom. In the sixth O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the seventh O site, O is bonded to two Ti and two Cd atoms to form corner-sharing OTi2Cd2 tetrahedra. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Ti and one Cd atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ti, one Cd, and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Ti and one Cd atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ti, one Cd, and one O atom.