Materials Data on CdP4O11 by Materials Project

Abstract

CdP4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.41 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one P5+ atom.