Materials Data on InNiAg2F7 by Materials Project

Abstract

NiAg2InF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Ni–F bond distances ranging from 1.99–2.05 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.51–2.92 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.11 Å) and two longer (2.13 Å) In–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Ag1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FInAg3 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Ni2+, two Ag1+, and one In3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Ni2+, two Ag1+, and one In3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to three Ag1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FInAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ni2+ and two equivalent Ag1+ atoms.