Materials Data on Na2MnVF7 by Materials Project

Abstract

Na2VMnF7 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.74 Å. In the second Na1+ site, Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share a cornercorner with one MnF6 octahedra, corners with two VF6 octahedra, edges with two VF6 octahedra, and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. There are a spread of Na–F bond distances ranging from 2.32–2.73 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.97 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.17–2.90 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four MnF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–47°. There is one shorter (1.98 Å) and five longer (1.99 Å) V–F bond length. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four MnF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of V–F bond distances ranging from 1.96–1.99 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four VF6 octahedra, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four VF6 octahedra, a cornercorner with one NaF7 pentagonal bipyramid, and an edgeedge with one NaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Mn–F bond distances ranging from 2.09–2.15 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FNa3V tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FNa3V tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Mn2+ atom. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom.