Materials Data on Sr2Tl2O5 by Materials Project
Sr2Tl2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with three TlO6 octahedra, corners with four equivalent SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Sr–O bond distances ranging from 2.41–2.61 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent SrO6 octahedra, corners with five TlO6 octahedra, edges with two equivalent SrO6 octahedra, edges with four TlO6 octahedra, and faces with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–73°. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with two equivalent TlO6 octahedra, corners with three equivalent SrO7 pentagonal bipyramids, edges with three equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Tl–O bond distances ranging from 2.10–2.56 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with four equivalent SrO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Tl–O bond distances ranging from 2.15–2.52 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent SrO6 octahedra, corners with two equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with six TlO6 octahedra, and edges with two equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Tl–O bond distances ranging from 2.19–2.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Tl3+ atom to form distorted OSr3Tl tetrahedra that share a cornercorner with one OSr3Tl3 octahedra, corners with three equivalent OSrTl4 square pyramids, corners with two equivalent OSr3Tl tetrahedra, and edges with two equivalent OSr3Tl3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to three Sr2+ and three Tl3+ atoms to form OSr3Tl3 octahedra that share corners with two equivalent OSr3Tl3 octahedra, a cornercorner with one OSr3Tl tetrahedra, an edgeedge with one OSr3Tl3 octahedra, edges with four equivalent OSrTl4 square pyramids, and edges with two equivalent OSr3Tl tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Tl3+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and four Tl3+ atoms to form OSrTl4 square pyramids that share corners with two equivalent OSrTl4 square pyramids, corners with three equivalent OSr3Tl tetrahedra, edges with four equivalent OSr3Tl3 octahedra, and an edgeedge with one OSrTl4 square pyramid.