Materials Data on Ni3(SbTe)2 by Materials Project

Abstract

Ni3(SbTe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.56 Å) and one longer (2.60 Å) Ni–Sb bond lengths. There are one shorter (2.57 Å) and two longer (2.66 Å) Ni–Te bond lengths. In the second Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.57 Å) and two longer (2.65 Å) Ni–Sb bond lengths. There are two shorter (2.54 Å) and one longer (2.61 Å) Ni–Te bond lengths. In the third Ni2+ site, Ni2+ is bonded to three Sb1- and three Te2- atoms to form a mixture of edge, corner, and face-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are two shorter (2.61 Å) and one longer (2.65 Å) Ni–Sb bond lengths. There are two shorter (2.64 Å) and one longer (2.70 Å) Ni–Te bond lengths. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 4-coordinate geometry to four Ni2+ atoms. In the second Sb1- site, Sb1- is bonded in a 5-coordinate geometry to five Ni2+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ni2+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ni2+ atoms.