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DOE OSTI2020

Materials Data on Sr(SmSe2)2 by Materials Project

Sr(SmSe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sr2+ is bonded to eight equivalent Se2- atoms to form distorted SrSe8 hexagonal bipyramids that share corners with eight equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SrSe8 hexagonal bipyramids, and faces with eight equivalent SmSe8 hexagonal bipyramids. There are four shorter (3.08 Å) and four longer (3.26 Å) Sr–Se bond lengths. Sm3+ is bonded to eight equivalent Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with four equivalent SrSe8 hexagonal bipyramids, corners with four equivalent SmSe8 hexagonal bipyramids, edges with four equivalent SmSe8 hexagonal bipyramids, faces with four equivalent SrSe8 hexagonal bipyramids, and faces with four equivalent SmSe8 hexagonal bipyramids. There are a spread of Sm–Se bond distances ranging from 2.95–3.23 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and four equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SmSe2 by Materials Project

SmSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Sm–Se bond distances ranging from 3.02–3.12 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.92 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗