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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y5(NiTe)2 by Materials Project

Y5(NiTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Ni and four equivalent Te atoms. There are two shorter (2.86 Å) and one longer (2.91 Å) Y–Ni bond lengths. There are two shorter (3.34 Å) and two longer (3.37 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.85 Å) and one longer (2.97 Å) Y–Ni bond lengths. There are one shorter (3.15 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a square co-planar geometry to two Ni and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.17 Å) Y–Ni bond lengths. Both Y–Te bond lengths are 3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(NiTe)2 by Materials Project

Y5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.76 Å) and one longer (3.10 Å) Y–Ni bond lengths. There are one shorter (3.20 Å) and two longer (3.25 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.72 Å) and one longer (2.79 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.76 Å) and one longer (2.84 Å) Y–Ni bond lengths. There are one shorter (3.11 Å) and two longer (3.21 Å) Y–Te bond lengths. In the fourth Y site, Y is bonded in a 5-coordinate geometry to two Ni and three Te atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Y–Ni bond lengths. There are two shorter (3.23 Å) and one longer (3.54 Å) Y–Te bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.14 Å) Y–Ni bond lengths. There are two shorter (3.19 Å) and one longer (3.35 Å) Y–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded to seven Y atoms to form distorted edge-sharing TeY7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗