Materials Data on Ba2NaMn3F11 by Materials Project

Abstract

NaBa2Mn3F11 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.49–2.66 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.73–2.80 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.56 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Mn2+ atoms to form distorted FNaMn3 trigonal pyramids that share corners with ten FBa2NaMn tetrahedra, corners with six equivalent FBa2Mn2 trigonal pyramids, and edges with three equivalent FBa2NaMn tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three equivalent Mn2+ atoms to form FNaMn3 tetrahedra that share corners with six equivalent FBa2NaMn tetrahedra, corners with four equivalent FNaMn3 trigonal pyramids, edges with three equivalent FBa2NaMn tetrahedra, and edges with three equivalent FBa2Mn2 trigonal pyramids. In the third F1- site, F1- is bonded to one Na1+, two Ba2+, and one Mn2+ atom to form distorted FBa2NaMn tetrahedra that share corners with ten FBa2NaMn tetrahedra, corners with eight FNaMn3 trigonal pyramids, edges with four FBa2NaMn tetrahedra, and an edgeedge with one FBa2Mn2 trigonal pyramid. In the fourth F1- site, F1- is bonded to one Na1+, two Ba2+, and one Mn2+ atom to form distorted FBa2NaMn tetrahedra that share corners with twelve FBa2NaMn tetrahedra, corners with six equivalent FBa2Mn2 trigonal pyramids, edges with three equivalent FBa2NaMn tetrahedra, and edges with two FNaMn3 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Ba2+ and two equivalent Mn2+ atoms to form distorted FBa2Mn2 trigonal pyramids that share corners with twelve FBa2NaMn tetrahedra, corners with four FNaMn3 trigonal pyramids, edges with three FBa2NaMn tetrahedra, and edges with two equivalent FBa2Mn2 trigonal pyramids.