Materials Data on Ba(SmSe2)2 by Materials Project
Ba(SmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.58 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.90–2.96 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.89–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 trigonal bipyramids.