Materials Data on Ca5Te3O14 by Materials Project

Abstract

Ca5Te3O14 crystallizes in the orthorhombic Cmce 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 three TeO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ca–O bond distances ranging from 2.28–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Te–O bond distances ranging from 1.93–2.00 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.89 Å) and four longer (1.97 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Te6+ atom to form a mixture of distorted edge and corner-sharing OCa3Te tetrahedra.