Materials Data on BaNa2Fe4F12 by Materials Project

Abstract

Na2BaFe4F12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.61 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.70 Å. Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share faces with eight FeF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.82–2.91 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeF6 octahedra and faces with two equivalent BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Na1+, one Ba2+, and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, and two equivalent Fe2+ atoms.