Materials Data on K2ZnCu3P3O12F by Materials Project

Abstract

K2Cu3ZnP3O12F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.81–3.27 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. The Cu–F bond length is 1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Cu–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, two Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+, one Zn2+, and one P5+ atom. F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Cu2+ atoms.