Materials Data on Na2MgInF7 by Materials Project
Na2MgInF7 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 in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.39–2.90 Å. In the second Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with two equivalent MgF6 octahedra, corners with two equivalent InF6 octahedra, edges with two equivalent MgF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Na–F bond distances ranging from 2.25–2.59 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 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 32–56°. There are a spread of Mg–F bond distances ranging from 1.94–2.04 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent MgF6 octahedra, corners with two equivalent NaF7 pentagonal bipyramids, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are three shorter (2.11 Å) and three longer (2.13 Å) In–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one In3+ atom to form a mixture of edge and corner-sharing FNa3In tetrahedra. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one In3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one In3+ atom.