Materials Data on SrTl3O5 by Materials Project

Abstract

SrTl3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.50 Å) and four longer (2.67 Å) Sr–O bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.21 Å) and four longer (2.51 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tl–O bond distances ranging from 2.23–2.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr and three Tl atoms to form distorted OSr2Tl3 trigonal bipyramids that share corners with four equivalent OTl5 square pyramids, corners with four equivalent OSr2Tl2 tetrahedra, corners with three equivalent OSr2Tl3 trigonal bipyramids, edges with three equivalent OTl5 square pyramids, an edgeedge with one OSr2Tl2 tetrahedra, and edges with three equivalent OSr2Tl3 trigonal bipyramids. In the second O site, O is bonded to two equivalent Sr and two equivalent Tl atoms to form OSr2Tl2 tetrahedra that share corners with six equivalent OTl5 square pyramids, corners with two equivalent OSr2Tl2 tetrahedra, corners with eight equivalent OSr2Tl3 trigonal bipyramids, and edges with two equivalent OSr2Tl3 trigonal bipyramids. In the third O site, O is bonded to five Tl atoms to form distorted OTl5 square pyramids that share corners with two equivalent OTl5 square pyramids, corners with three equivalent OSr2Tl2 tetrahedra, corners with four equivalent OSr2Tl3 trigonal bipyramids, edges with five equivalent OTl5 square pyramids, and edges with three equivalent OSr2Tl3 trigonal bipyramids.