DOE OSTI2020
BaSm2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.79 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Sm–Te bond distances ranging from 3.11–3.19 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Sm–Te bond distances ranging from 3.12–3.18 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sm3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Sm3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Sm3+ atoms.