Materials Data on Ca3TlO5 by Materials Project
Ca3TlO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with three equivalent TlO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. There are a spread of Ca–O bond distances ranging from 2.21–2.43 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.31 Å) and four longer (2.55 Å) Ca–O bond lengths. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent CaO6 octahedra, edges with two equivalent TlO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.20 Å) and four longer (2.40 Å) Tl–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with four equivalent OCa3Tl2 square pyramids, corners with four equivalent OCa4 tetrahedra, corners with three equivalent OCa4Tl trigonal bipyramids, edges with three equivalent OCa3Tl2 square pyramids, an edgeedge with one OCa4 tetrahedra, and edges with three equivalent OCa4Tl trigonal bipyramids. In the second O site, O is bonded to three equivalent Ca and two equivalent Tl atoms to form distorted OCa3Tl2 square pyramids that share corners with two equivalent OCa3Tl2 square pyramids, corners with three equivalent OCa4 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with five equivalent OCa3Tl2 square pyramids, and edges with three equivalent OCa4Tl trigonal bipyramids. In the third O site, O is bonded to four Ca atoms to form OCa4 tetrahedra that share corners with six equivalent OCa3Tl2 square pyramids, corners with two equivalent OCa4 tetrahedra, corners with eight equivalent OCa4Tl trigonal bipyramids, and edges with two equivalent OCa4Tl trigonal bipyramids.