Ba2MnTeSe2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent Te(1), one Se(2), and three equivalent Se(1) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Te(1), two equivalent Se(1), and four equivalent Se(2) atoms. Mn(1) is bonded to two equivalent Te(1), one Se(1), and one Se(2) atom to form corner-sharing MnTe2Se2 tetrahedra. Te(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Mn(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Se site, Se(2) is bonded to one Ba(1), four equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 23-53°.
Ba2MnTeSe2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to three equivalent Te(1), one Se(2), and three equivalent Se(1) atoms. There are two shorter (3.57 Å) and one longer (3.65 Å) Ba(1)-Te(1) bond length. The Ba(1)-Se(2) bond length is 3.42 Å. There are two shorter (3.30 Å) and one longer (3.35 Å) Ba(1)-Se(1) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one Te(1), two equivalent Se(1), and four equivalent Se(2) atoms. The Ba(2)-Te(1) bond length is 3.53 Å. Both Ba(2)-Se(1) bond lengths are 3.47 Å. There are two shorter (3.39 Å) and two longer (3.41 Å) Ba(2)-Se(2) bond lengths. Mn(1) is bonded to two equivalent Te(1), one Se(1), and one Se(2) atom to form corner-sharing MnTe2Se2 tetrahedra. Both Mn(1)-Te(1) bond lengths are 2.76 Å. The Mn(1)-Se(1) bond length is 2.52 Å. The Mn(1)-Se(2) bond length is 2.51 Å. Te(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), and two equivalent Mn(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Ba(2), three equivalent Ba(1), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Se site, Se(2) is bonded to one Ba(1), four equivalent Ba(2), and one Mn(1) atom to form a mixture of distorted edge, corner, and face-sharing SeBa5Mn octahedra. The corner-sharing octahedral tilt angles range from 23-53°.