Materials Data on Nb6CdO16 by Materials Project

Abstract

Nb6CdO16 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of Nb–O bond distances ranging from 1.96–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO7 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.17 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–38°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Nb–O bond distances ranging from 1.96–2.16 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.49 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 2.40–2.82 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Nb5+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and one Cd2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Cd2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a T-shaped geometry to two equivalent Nb5+ and one Cd2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and one Cd2+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Nb5+ and one Cd2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Cd2+ atom.