Materials Data on Rb2Cu3P4(O3F)4 by Materials Project

Rb2Cu3P4(O3F)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to six O2- and four F1- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.25 Å. There are a spread of Rb–F bond distances ranging from 2.95–3.40 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five PO3F tetrahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (2.09 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.56 Å. The P–F bond length is 1.62 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one 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 2-coordinate geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, two Cu2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom.