Materials Data on Rb2CdP2O7 by Materials Project
Rb2CdP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.38 Å. Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one P5+ atom.