Materials Data on K3V2P2O8F3 by Materials Project

Abstract

K3V2P2O8F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.66 Å) and two longer (2.75 Å) K–O bond lengths. There are one shorter (2.65 Å) and two longer (2.67 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.65 Å) and two longer (2.99 Å) K–O bond lengths. There are two shorter (2.61 Å) and one longer (3.18 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.68 Å) and two longer (2.87 Å) K–O bond lengths. There are two shorter (2.63 Å) and one longer (2.67 Å) K–F bond lengths. V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.00 Å) and one longer (2.16 Å) V–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one V3+ atom.