Materials Data on Na2MnFeF7 by Materials Project
Na2MnFeF7 crystallizes in the trigonal P3_1 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 2.33–2.73 Å. In the second 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 2.33–2.72 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 2.44–2.95 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 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 and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. 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 and corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Mn–F bond distances ranging from 2.09–2.15 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Fe–F bond distances ranging from 1.94–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Fe–F bond distances ranging from 1.96–1.98 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the tenth F1- site, F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FNa3Fe tetrahedra. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mn2+, and one Fe3+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one Fe3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one Fe3+ atom.