Materials Data on Y3AlNiS7 by Materials Project

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

DOI:https://doi.org/10.17188/1676975· OSTI ID:1676975

Y3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent YS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent YS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Y–S bond distances ranging from 2.75–2.94 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids, edges with three equivalent YS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent YS7 pentagonal bipyramids. There are three shorter (2.40 Å) and three longer (2.53 Å) Ni–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent YS7 pentagonal bipyramids and edges with three equivalent YS7 pentagonal bipyramids. There are one shorter (2.23 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and two equivalent Ni2+ atoms to form distorted SY3Ni2 square pyramids that share corners with two equivalent SY3Ni2 square pyramids, corners with three equivalent SY3Al tetrahedra, edges with four equivalent SY3Ni2 square pyramids, and faces with two equivalent SY3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Y3+ and one Al3+ atom. In the third S2- site, S2- is bonded to three equivalent Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra.

• 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: 1676975
• Report Number(s): mp-1190741
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ni-S-Y
Y3AlNiS7
crystal structure