BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(2), three equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 6-41°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded to three equivalent Ba(1) and one Fe(1) atom to form distorted corner-sharing FBa3Fe tetrahedra.
BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(2), three equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. Both Ba(1)-F(2) bond lengths are 2.84 Å. There are a spread of Ba(1)-F(1) bond distances ranging from 2.83-3.39 Å. There is one shorter (2.65 Å) and two longer (2.73 Å) Ba(1)-F(3) bond lengths. There are two shorter (2.66 Å) and one longer (2.92 Å) Ba(1)-F(4) bond length. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 6-41°. The Fe(1)-F(3) bond length is 1.99 Å. The Fe(1)-F(4) bond length is 2.02 Å. Both Fe(1)-F(1) bond lengths are 2.16 Å. There is one shorter (1.96 Å) and one longer (2.18 Å) Fe(1)-F(2) bond length. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded to three equivalent Ba(1) and one Fe(1) atom to form distorted corner-sharing FBa3Fe tetrahedra.