Materials Data on Tl5SbO5 by Materials Project

Abstract

Tl5SbO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.51 Å) and two longer (2.60 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Tl–O bond lengths are 2.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–3.12 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.46–2.91 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.48–2.62 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–3.15 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.12 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Tl1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to three Tl1+ and one Sb5+ atom to form distorted corner-sharing OTl3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Tl1+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded to three Tl1+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTl3Sb tetrahedra.