Materials Data on Na2InCuF7 by Materials Project
Na2CuInF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with two equivalent NaF6 octahedra, corners with two equivalent CuF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent NaF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Na–F bond distances ranging from 2.29–2.60 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with two equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, edges with two equivalent NaF6 octahedra, edges with two equivalent InF6 octahedra, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Na–F bond distances ranging from 2.39–2.59 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with two equivalent CuF6 octahedra, corners with four equivalent InF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–68°. There are a spread of Cu–F bond distances ranging from 1.90–2.26 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent NaF6 octahedra, corners with four equivalent CuF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, edges with two equivalent NaF6 octahedra, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–62°. There are a spread of In–F bond distances ranging from 2.10–2.14 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+, one Cu2+, and one In3+ atom to form distorted FNa2InCu tetrahedra that share corners with eight FNa2InCu tetrahedra and edges with two FNa3In tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one In3+ atom. In the fifth F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra.