DOI: 10.17188/1283715
title: Materials Data on Ca4Te5O14 by Materials Project

description: Ca4Te5O14 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO7 hexagonal pyramid, edges with two CaO7 pentagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one TeO5 square pyramid, edges with two equivalent CaO7 hexagonal pyramids, and edges with three CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.55 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one TeO5 square pyramid, edges with five CaO7 pentagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.59 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, edges with two equivalent CaO7 hexagonal pyramids, edges with two CaO7 pentagonal bipyramids, and an edgeedge with one TeO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.59 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.79 Å. In the second Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.14 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.34 Å. In the fifth Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO7 pentagonal bipyramid, an edgeedge with one CaO7 hexagonal pyramid, and edges with two CaO7 pentagonal bipyramids. There are a spread of Te–O bond distances ranging from 1.88–2.60 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted OCa3Te tetrahedra that share corners with three OCa3Te tetrahedra, an edgeedge with one OCa3Te tetrahedra, and an edgeedge with one OCa2Te2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted OCa3Te tetrahedra that share corners with four OCa3Te tetrahedra, a cornercorner with one OCa2Te2 trigonal pyramid, and edges with two OCa3Te tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Te4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Te2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form distorted OCa3Te tetrahedra that share a cornercorner with one OCa3Te tetrahedra, a cornercorner with one OCa2Te2 trigonal pyramid, and edges with three OCa3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Te4+ atoms to form distorted OCa2Te2 tetrahedra that share corners with two OCa3Te tetrahedra, edges with two OCa3Te tetrahedra, and an edgeedge with one OCa2Te2 trigonal pyramid.