Materials Data on RbCu3P3(O4F3)2 by Materials Project

Abstract

RbCu3P3(O4F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.27 Å. Both Rb–F bond lengths are 3.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and one F1- atom to form distorted CuO3F tetrahedra that share corners with three PO2F2 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.87–2.15 Å. The Cu–F bond length is 2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Cu–O bond lengths are 2.07 Å. There are two shorter (1.90 Å) and two longer (2.62 Å) Cu–F bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent CuO3F tetrahedra. There is one shorter (1.48 Å) and one longer (1.51 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.58 Å) P–F bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO3F tetrahedra. There is two shorter (1.52 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cu2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Cu2+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom.