Materials Data on Ta3V3(Ni10B3)4 by Materials Project

Abstract

Ta3V3(Ni10B3)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form distorted face-sharing TaNi12 cuboctahedra. All Ta–Ni bond lengths are 2.55 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form distorted face-sharing TaNi12 cuboctahedra. There are three shorter (2.54 Å) and nine longer (2.55 Å) Ta–Ni bond lengths. In the third Ta site, Ta is bonded to sixteen Ni atoms to form distorted face-sharing TaNi16 tetrahedra. There are four shorter (2.48 Å) and twelve longer (2.88 Å) Ta–Ni bond lengths. There are three inequivalent V sites. In the first V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.39 Å) and three longer (2.41 Å) V–Ni bond lengths. In the second V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are three shorter (2.39 Å) and one longer (2.40 Å) V–Ni bond lengths. In the third V site, V is bonded in a distorted tetrahedral geometry to four Ni atoms. There are one shorter (2.36 Å) and three longer (2.39 Å) V–Ni bond lengths. There are fourteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two B atoms. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two B atoms. Both Ni–B bond lengths are 2.06 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.07 Å. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. In the seventh Ni site, Ni is bonded to one Ta and three B atoms to form distorted NiTaB3 tetrahedra that share corners with six NiTaB3 tetrahedra and edges with three NiVB3 tetrahedra. All Ni–B bond lengths are 2.11 Å. In the eighth Ni site, Ni is bonded to one V and three B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.13 Å) Ni–B bond lengths. In the ninth Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. In the tenth Ni site, Ni is bonded to one Ta and three equivalent B atoms to form NiTaB3 tetrahedra that share corners with six NiTaB3 tetrahedra and edges with three equivalent NiVB3 tetrahedra. All Ni–B bond lengths are 2.12 Å. In the eleventh Ni site, Ni is bonded to one V and three B atoms to form NiVB3 tetrahedra that share corners with six NiVB3 tetrahedra and edges with three NiTaB3 tetrahedra. All Ni–B bond lengths are 2.14 Å. In the twelfth Ni site, Ni is bonded to one V and three B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. There are one shorter (2.11 Å) and two longer (2.14 Å) Ni–B bond lengths. In the thirteenth Ni site, Ni is bonded to one V and three equivalent B atoms to form NiVB3 tetrahedra that share corners with six NiVB3 tetrahedra and edges with three equivalent NiTaB3 tetrahedra. All Ni–B bond lengths are 2.15 Å. In the fourteenth Ni site, Ni is bonded to one V and three equivalent B atoms to form a mixture of edge and corner-sharing NiVB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Ni atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Ni atoms.