Ba3TiF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent F(2) and four equivalent F(3) atoms. In the second Ba site, Ba(2) is bonded to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms to form edge-sharing BaF8 hexagonal bipyramids. Ti(1) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ti(1) atom.
Ba3TiF12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent F(2) and four equivalent F(3) atoms. All Ba(1)-F(2) bond lengths are 2.61 Å. All Ba(1)-F(3) bond lengths are 2.92 Å. In the second Ba site, Ba(2) is bonded to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms to form edge-sharing BaF8 hexagonal bipyramids. Both Ba(2)-F(2) bond lengths are 2.65 Å. Both Ba(2)-F(3) bond lengths are 2.71 Å. There are two shorter (2.68 Å) and two longer (2.72 Å) Ba(2)-F(1) bond lengths. Ti(1) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. All Ti(1)-F(2) bond lengths are 2.13 Å. All Ti(1)-F(3) bond lengths are 2.01 Å. There are three inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent Ba(2) atoms. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Ba(1), one Ba(2), and one Ti(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Ti(1) atom.