Materials Data on TlGeSbO5 by Materials Project

Abstract

TlGeSbO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.05 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.18 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is two shorter (1.77 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Ge4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one Ge4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Ge4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Ge4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+, one Ge4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Tl1+, one Ge4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Ge4+, and one Sb5+ atom.