Ba2ClF3 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Cl(1), three equivalent F(1), and four equivalent F(2) atoms. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with twelve equivalent F(1)Ba6 octahedra, corners with twelve equivalent F(2)Ba4 trigonal pyramids, edges with six equivalent Cl(1)Ba6 octahedra, edges with six equivalent F(2)Ba4 trigonal pyramids, and faces with two equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent F sites. In the first F site, F(1) is bonded to six equivalent Ba(1) atoms to form FBa6 octahedra that share corners with twelve equivalent Cl(1)Ba6 octahedra, corners with six equivalent F(2)Ba4 trigonal pyramids, edges with six equivalent F(1)Ba6 octahedra, faces with two equivalent Cl(1)Ba6 octahedra, and faces with six equivalent F(2)Ba4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. In the second F site, F(2) is bonded to four equivalent Ba(1) atoms to form FBa4 trigonal pyramids that share corners with three equivalent F(1)Ba6 octahedra, corners with six equivalent Cl(1)Ba6 octahedra, corners with six equivalent F(2)Ba4 trigonal pyramids, edges with three equivalent Cl(1)Ba6 octahedra, edges with three equivalent F(2)Ba4 trigonal pyramids, and faces with three equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°.
Ba2ClF3 crystallizes in the trigonal P-3m1 space group. Ba(1) is bonded in a 10-coordinate geometry to three equivalent Cl(1), three equivalent F(1), and four equivalent F(2) atoms. All Ba(1)-Cl(1) bond lengths are 3.43 Å. All Ba(1)-F(1) bond lengths are 3.00 Å. There are three shorter (2.61 Å) and one longer (2.74 Å) Ba(1)-F(2) bond length. Cl(1) is bonded to six equivalent Ba(1) atoms to form ClBa6 octahedra that share corners with twelve equivalent F(1)Ba6 octahedra, corners with twelve equivalent F(2)Ba4 trigonal pyramids, edges with six equivalent Cl(1)Ba6 octahedra, edges with six equivalent F(2)Ba4 trigonal pyramids, and faces with two equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two inequivalent F sites. In the first F site, F(1) is bonded to six equivalent Ba(1) atoms to form FBa6 octahedra that share corners with twelve equivalent Cl(1)Ba6 octahedra, corners with six equivalent F(2)Ba4 trigonal pyramids, edges with six equivalent F(1)Ba6 octahedra, faces with two equivalent Cl(1)Ba6 octahedra, and faces with six equivalent F(2)Ba4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. In the second F site, F(2) is bonded to four equivalent Ba(1) atoms to form FBa4 trigonal pyramids that share corners with three equivalent F(1)Ba6 octahedra, corners with six equivalent Cl(1)Ba6 octahedra, corners with six equivalent F(2)Ba4 trigonal pyramids, edges with three equivalent Cl(1)Ba6 octahedra, edges with three equivalent F(2)Ba4 trigonal pyramids, and faces with three equivalent F(1)Ba6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°.