Materials Data on Cs3Nb9(TeO8)4 by Materials Project

Cs3Nb9(TeO8)4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Cs3Nb9(TeO8)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with twelve NbO6 octahedra. The corner-sharing octahedra tilt angles range from 67–74°. There are a spread of Cs–O bond distances ranging from 3.33–3.53 Å. In the second Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted CsO5 square pyramids that share corners with ten NbO6 octahedra. The corner-sharing octahedra tilt angles range from 67–73°. There are a spread of Cs–O bond distances ranging from 3.24–3.41 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two equivalent CsO5 square pyramids. The corner-sharing octahedra tilt angles range from 35–36°. There are four shorter (1.97 Å) and two longer (2.09 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and corners with two equivalent CsO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Nb–O bond distances ranging from 1.86–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with six NbO6 octahedra, and corners with two equivalent CsO5 square pyramids. The corner-sharing octahedra tilt angles range from 33–73°. There are a spread of Nb–O bond distances ranging from 1.88–2.30 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent CsO6 octahedra, corners with six NbO6 octahedra, and corners with two equivalent CsO5 square pyramids. The corner-sharing octahedra tilt angles range from 25–74°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CsO6 octahedra, corners with six NbO6 octahedra, and corners with four equivalent CsO5 square pyramids. The corner-sharing octahedra tilt angles range from 37–72°. There are two shorter (1.98 Å) and four longer (2.03 Å) Nb–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.93 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.09 Å) Te–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Nb5+ atoms.