Materials Data on Te8Ir3 by Materials Project

Abstract

Ir3Te8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ir+3.33+ sites. In the first Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.73 Å. In the second Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are four shorter (2.70 Å) and two longer (2.74 Å) Ir–Te bond lengths. In the third Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.72 Å. In the fourth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.68–2.73 Å. In the fifth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. In the sixth Ir+3.33+ site, Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Ir–Te bond distances ranging from 2.67–2.71 Å. There are twelve inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 1-coordinate geometry to one Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.88 Å. In the third Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.92 Å. In the fourth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.94 Å. In the fifth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. In the sixth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the seventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eighth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. In the ninth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.91 Å. In the tenth Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the eleventh Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two Ir+3.33+ atoms. In the twelfth Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.