DOI: 10.17188/1313054
title: Materials Data on Ca3Tl2O6 by Materials Project

description: Tl2Ca3O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent TlO6 octahedra, corners with six CaO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with three CaO6 octahedra, edges with four equivalent TlO6 octahedra, and faces with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–72°. There are a spread of Ca–O bond distances ranging from 2.47–2.71 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three equivalent CaO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–65°. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–65°. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with three TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three TlO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.68 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 CaO6 octahedra, edges with four TlO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Tl–O bond distances ranging from 2.13–2.54 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Tl3+ atoms to form OCa2Tl4 octahedra that share corners with four equivalent OCa2Tl4 octahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with four OCa2Tl4 octahedra, and edges with eight OCa4Tl square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form distorted OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with three equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with two equivalent OCa4Tl trigonal bipyramids, edges with five OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and an edgeedge with one OCa4Tl trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Tl3+ atoms to form OCa4Tl2 octahedra that share corners with four equivalent OCa4Tl square pyramids, corners with two equivalent OCa4Tl trigonal bipyramids, edges with six OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with four equivalent OCa2Tl2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form distorted OCa4Tl square pyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with four OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two equivalent OCa4Tl trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Ca2+ and one Tl3+ atom to form distorted OCa4Tl trigonal bipyramids that share corners with three OCa2Tl4 octahedra, corners with six OCa4Tl square pyramids, corners with four equivalent OCa2Tl2 tetrahedra, edges with two equivalent OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–43°. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Tl3+ atoms to form OCa2Tl2 tetrahedra that share corners with four equivalent OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, and edges with three OCa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the seventh O2- site, O2- is bonded to two Ca2+ and four Tl3+ atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four equivalent OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°.