Materials Data on Te2P4H3O16 by Materials Project

Abstract

P4H3Te2O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.07–2.16 Å. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.09–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P+4.75+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one P+4.75+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P+4.75+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one P+4.75+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.75+ and one Te5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.75+ and one Te5+ atom.