Materials Data on CsInTe3O8 by Materials Project

Abstract

CsInTe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.77 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.21 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.21 Å) In–O bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.94 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one In3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one In3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one In3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one In3+, and one Te4+ atom.