DOE OSTI2020
Ti2VNi9 is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.55 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3VNi8 cuboctahedra, edges with eighteen NiTi2V2Ni8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with six VNi12 cuboctahedra, and faces with twelve NiTi2V2Ni8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.55 Å) Ti–Ni bond lengths. In the third Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi3VNi8 cuboctahedra, edges with eighteen NiTi3VNi8 cuboctahedra, faces with three equivalent VNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.52–2.56 Å. In the fourth Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiTi2V2Ni8 cuboctahedra, edges with eighteen NiTi3VNi8 cuboctahedra, faces with three equivalent VNi12 cuboctahedra, faces with five TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.52–2.56 Å. There are three inequivalent V sites. In the first V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with nine VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with six equivalent VNi12 cuboctahedra, edges with twenty-four NiTi3VNi8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi3VNi8 cuboctahedra. All V–Ni bond lengths are 2.52 Å. In the third V site, V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with twelve VNi12 cuboctahedra, edges with twenty-four NiTi2V2Ni8 cuboctahedra, faces with six equivalent TiNi12 cuboctahedra, and faces with twelve NiTi2V2Ni8 cuboctahedra. There are six shorter (2.52 Å) and six longer (2.54 Å) V–Ni bond lengths. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to two equivalent Ti, two V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with twelve NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two VNi12 cuboctahedra, and faces with sixteen NiTi2V2Ni8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.53 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the fourth Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2V2Ni8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.54 Å. In the fifth Ni site, Ni is bonded to two Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with three VNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. In the seventh Ni site, Ni is bonded to two Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with three VNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with two TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the eighth Ni site, Ni is bonded to two equivalent Ti, two equivalent V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with sixteen NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two equivalent VNi12 cuboctahedra, and faces with fourteen NiTi2V2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.58 Å. In the ninth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi2V2Ni8 cuboctahedra, edges with two VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.58 Å. In the tenth Ni site, Ni is bonded to four Ti and eight Ni atoms to form distorted NiTi4Ni8 cuboctahedra that share corners with twelve NiTi4Ni8 cuboctahedra, edges with two VNi12 cuboctahedra, edges with six TiNi12 cuboctahedra, edges with sixteen NiTi3VNi8 cuboctahedra, faces with four TiNi12 cuboctahedra, and faces with fourteen NiTi3VNi8 cuboctahedra. In the eleventh Ni site, Ni is bonded to two equivalent Ti, two V, and eight Ni atoms to form distorted NiTi2V2Ni8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi2V2Ni8 cuboctahedra, edges with two equivalent TiNi12 cuboctahedra, edges with four VNi12 cuboctahedra, edges with twelve NiTi2V2Ni8 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, faces with two VNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra. In the twelfth Ni site, Ni is bonded to three Ti, one V, and eight Ni atoms to form distorted NiTi3VNi8 cuboctahedra that share corners with four TiNi12 cuboctahedra, corners with fourteen NiTi3VNi8 cuboctahedra, edges with two equivalent VNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiTi3VNi8 cuboctahedra, a faceface with one VNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiTi3VNi8 cuboctahedra.