Materials Data on Nb3Te4ClO15 by Materials Project

Abstract

Nb3Te4O15Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Nb–O bond distances ranging from 1.85–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.28 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.23 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. All Te–O bond lengths are 1.91 Å. The Te–Cl bond length is 3.30 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.93 Å. The Te–Cl bond length is 3.34 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. The Te–Cl bond length is 3.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.32 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Nb5+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Te4+ and two equivalent O2- atoms.