Materials Data on Sm3GaCoS7 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1667349· OSTI ID:1667349

Sm3CoGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six equivalent SmS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four equivalent SmS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sm–S bond distances ranging from 2.78–3.02 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, faces with two equivalent CoS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.39 Å) and three longer (2.45 Å) Co–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent SmS7 pentagonal bipyramids and edges with three equivalent SmS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.28 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Sm3+ and one Ga3+ atom to form distorted corner-sharing SSm3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Co2+ atoms to form distorted SSm3Co2 square pyramids that share corners with two equivalent SSm3Co2 square pyramids, corners with three equivalent SSm3Ga tetrahedra, edges with four equivalent SSm3Co2 square pyramids, and faces with two equivalent SSm3Co2 square pyramids.

• 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: 1667349
• Report Number(s): mp-1191739
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-Ga-S-Sm
Sm3GaCoS7
crystal structure