DOI: 10.17188/1686943
title: Materials Data on Cd6P7NO24 by Materials Project

description: (Cd6P7O24)2N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of two ammonia molecules and one Cd6P7O24 framework. In the Cd6P7O24 framework, there are six 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 and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.35 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.52 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the sixth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.41 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 four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one P5+ atom. 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 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom.