Materials Data on BaTaF7 by Materials Project
BaTaF7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.78 Å) and two longer (2.88 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.83 Å) and six longer (2.92 Å) Ba–F bond lengths. Ta5+ is bonded in a 7-coordinate geometry to seven F1- atoms. There is four shorter (1.95 Å) and three longer (2.03 Å) Ta–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+ and one Ta5+ atom.