Materials Data on Ba2SmInSe5 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1665126· OSTI ID:1665126

Ba2SmInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.62 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share edges with two equivalent SmSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.83–3.15 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent SmSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.73 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Sm3+ atom to form SeBa4Sm square pyramids that share corners with two equivalent SeBa3Sm2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Sm2 trigonal bipyramids, edges with three equivalent SeBa3Sm2In octahedra, edges with four SeBa4Sm square pyramids, and edges with three equivalent SeBa3Sm2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Sm3+ atoms to form distorted SeBa3Sm2 trigonal bipyramids that share corners with two equivalent SeBa3Sm2In octahedra, corners with six SeBa4Sm square pyramids, edges with three equivalent SeBa3Sm2In octahedra, edges with four SeBa4Sm square pyramids, and edges with two equivalent SeBa3Sm2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Sm3+, and one In3+ atom to form distorted SeBa3Sm2In octahedra that share corners with six SeBa4Sm square pyramids, corners with two equivalent SeBa3Sm2 trigonal bipyramids, edges with two equivalent SeBa3Sm2In octahedra, edges with three equivalent SeBa4Sm square pyramids, edges with three equivalent SeBa3Sm2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Sm2In octahedra, corners with four equivalent SeBa4Sm square pyramids, corners with four equivalent SeBa3Sm2 trigonal bipyramids, edges with four SeBa4Sm square pyramids, an edgeedge with one SeBa3Sm2 trigonal bipyramid, and a faceface with one SeBa3Sm2In octahedra. The corner-sharing octahedra tilt angles range from 41–66°. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+, one Sm3+, and two equivalent In3+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1665126
• Report Number(s): mp-1188304
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-In-Se-Sm
Ba2SmInSe5
crystal structure