Materials Data on CaTeO4 by Materials Project
CaTeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two CaTeO4 sheets oriented in the (0, 0, 1) direction. there are two 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 CaO7 pentagonal bipyramids, corners with three TeO4 tetrahedra, and edges with two TeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.83–1.89 Å. In the second Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Te6+ atom.