DOI: 10.17188/1727746
title: Materials Data on Ni29Sb19Te21 by Materials Project

description: Ni15Sb7Te9(Ni3(SbTe)2)2(NiSbTe)8 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ni15Sb7Te9 sheet oriented in the (0, 0, 1) direction; two Ni3(SbTe)2 sheets oriented in the (0, 0, 1) direction; and eight NiSbTe sheets oriented in the (0, 0, 1) direction. In the Ni15Sb7Te9 sheet, there are fourteen inequivalent Ni+1.97+ sites. In the first Ni+1.97+ site, Ni+1.97+ is bonded to six Te2- atoms to form NiTe6 octahedra that share corners with six equivalent NiSb3Te3 octahedra, edges with six equivalent NiTe6 octahedra, and a faceface with one NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.61 Å) and three longer (2.68 Å) Ni–Te bond lengths. In the second Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form NiSb3Te3 octahedra that share corners with twelve NiTe6 octahedra, edges with six equivalent NiSb3Te3 octahedra, and faces with two NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Ni–Sb bond lengths are 2.64 Å. All Ni–Te bond lengths are 2.64 Å. In the third Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.62 Å. In the fourth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.66 Å. All Ni–Te bond lengths are 2.65 Å. In the fifth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the sixth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.64 Å. All Ni–Te bond lengths are 2.64 Å. In the seventh Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the eighth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the ninth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the tenth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the eleventh Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the twelfth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the thirteenth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.64 Å. In the fourteenth Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Ni–Sb bond lengths are 2.64 Å. All Ni–Te bond lengths are 2.64 Å. There are six inequivalent Sb+0.79- sites. In the first Sb+0.79- site, Sb+0.79- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the second Sb+0.79- site, Sb+0.79- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the third Sb+0.79- site, Sb+0.79- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the fourth Sb+0.79- site, Sb+0.79- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the fifth Sb+0.79- site, Sb+0.79- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the sixth Sb+0.79- site, Sb+0.79- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ni+1.97+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. All Te–Ni bond lengths are 2.64 Å. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ni+1.97+ atoms. In each Ni3(SbTe)2 sheet, there are three inequivalent Ni+1.97+ sites. In the first Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.63 Å. All Ni–Te bond lengths are 2.61 Å. In the second Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.64 Å. All Ni–Te bond lengths are 2.63 Å. In the third Ni+1.97+ site, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NiSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.66 Å. All Ni–Te bond lengths are 2.69 Å. There are two inequivalent Sb+0.79- sites. In the first Sb+0.79- site, Sb+0.79- is bonded in a 3-coordinate geometry to three equivalent Ni+1.97+ atoms. In the second Sb+0.79- site, Sb+0.79- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ni+1.97+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ni+1.97+ atoms. In each NiSbTe sheet, Ni+1.97+ is bonded to three equivalent Sb+0.79- and three equivalent Te2- atoms to form edge-sharing NiSb3Te3 octahedra. All Ni–Sb bond lengths are 2.62 Å. All Ni–Te bond lengths are 2.60 Å. Sb+0.79- is bonded in a 3-coordinate geometry to three equivalent Ni+1.97+ atoms. Te2- is bonded in a 3-coordinate geometry to three equivalent Ni+1.97+ atoms.