Materials Data on Sc2Te5O13 by Materials Project

Abstract

Sc2Te5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.04–2.31 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.47 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.12 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.48 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.55 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.62 Å. In the fifth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.29 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sc3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Te4+ atom.