DOI: 10.17188/1205603
title: Materials Data on Sr3Tl2O6 by Materials Project

description: Sr3Tl2O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent TlO6 octahedra, corners with six SrO6 octahedra, a cornercorner with one SrO7 pentagonal bipyramid, edges with three SrO6 octahedra, edges with four equivalent TlO6 octahedra, and faces with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–71°. There are a spread of Sr–O bond distances ranging from 2.59–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with four SrO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with three equivalent SrO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent TlO6 octahedra, corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–74°. There are a spread of Sr–O bond distances ranging from 2.51–2.60 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with three TlO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with three TlO6 octahedra, and edges with six SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Tl–O bond distances ranging from 2.27–2.77 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with four SrO6 octahedra, edges with four TlO6 octahedra, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Tl–O bond distances ranging from 2.10–2.73 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra, corners with four equivalent OSr4Tl trigonal bipyramids, edges with four OSr2Tl4 octahedra, and edges with four equivalent OSr4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Tl3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Tl3+ atoms to form OSr4Tl2 octahedra that share corners with two equivalent OSr4Tl trigonal bipyramids, edges with six OSr2Tl4 octahedra, and edges with four equivalent OSr2Tl2 tetrahedra. In the fourth O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form distorted OSr4Tl trigonal bipyramids that share corners with two equivalent OSr2Tl2 tetrahedra, corners with four equivalent OSr4Tl trigonal bipyramids, edges with four OSr2Tl4 octahedra, and edges with four OSr4Tl trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form distorted OSr4Tl trigonal bipyramids that share corners with three OSr2Tl4 octahedra, corners with four equivalent OSr2Tl2 tetrahedra, corners with four equivalent OSr4Tl trigonal bipyramids, edges with two equivalent OSr2Tl4 octahedra, and edges with four OSr4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°. In the sixth O2- site, O2- is bonded to two Sr2+ and two equivalent Tl3+ atoms to form OSr2Tl2 tetrahedra that share corners with four equivalent OSr2Tl4 octahedra, corners with two equivalent OSr2Tl2 tetrahedra, corners with six OSr4Tl trigonal bipyramids, and edges with three OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. In the seventh O2- site, O2- is bonded to two Sr2+ and four Tl3+ atoms to form OSr2Tl4 octahedra that share corners with two equivalent OSr2Tl4 octahedra, corners with four equivalent OSr2Tl2 tetrahedra, edges with five OSr2Tl4 octahedra, an edgeedge with one OSr2Tl2 tetrahedra, and edges with four OSr4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°.