Materials Data on BaTbF6 by Materials Project
BaTbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.01 Å. There are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.41 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.21–2.44 Å. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Tb4+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Tb4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Tb4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Tb4+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+ and two Tb4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Tb4+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Tb4+ atom.