Materials Data on TaVNi by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683561· OSTI ID:1683561

TaVNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.97–3.03 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. There are two shorter (3.00 Å) and one longer (3.03 Å) Ta–Ta bond lengths. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. The Ta–Ta bond length is 3.03 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. In the fifth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. The Ta–Ta bond length is 3.12 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the sixth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven V, and five Ni atoms. Both Ta–Ta bond lengths are 3.00 Å. There are a spread of Ta–V bond distances ranging from 2.88–2.96 Å. There are a spread of Ta–Ni bond distances ranging from 2.80–2.95 Å. In the seventh Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five V, and seven Ni atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–V bond distances ranging from 2.86–2.92 Å. There are a spread of Ta–Ni bond distances ranging from 2.78–2.98 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Ta and six Ni atoms to form distorted VTa6Ni6 cuboctahedra that share corners with four equivalent NiTa6V4Ni2 cuboctahedra, corners with fourteen VTa6Ni6 cuboctahedra, edges with six VTa6Ni6 cuboctahedra, faces with four equivalent VTa6V4Ni2 cuboctahedra, and faces with fourteen NiTa6V4Ni2 cuboctahedra. There are a spread of V–Ni bond distances ranging from 2.40–2.49 Å. In the second V site, V is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share corners with eight VTa6Ni6 cuboctahedra, corners with ten NiTa6V4Ni2 cuboctahedra, edges with two equivalent VTa6V4Ni2 cuboctahedra, edges with four equivalent NiTa6V2Ni4 cuboctahedra, faces with eight NiTa6V4Ni2 cuboctahedra, and faces with ten VTa6Ni6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.39–2.54 Å. Both V–Ni bond lengths are 2.51 Å. In the third V site, V is bonded to six Ta, four equivalent V, and two equivalent Ni atoms to form distorted VTa6V4Ni2 cuboctahedra that share corners with six VTa6Ni6 cuboctahedra, corners with twelve NiTa6V4Ni2 cuboctahedra, edges with six VTa6Ni6 cuboctahedra, faces with eight equivalent VTa6V4Ni2 cuboctahedra, and faces with ten NiTa6V4Ni2 cuboctahedra. Both V–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta, four V, and two equivalent Ni atoms to form distorted NiTa6V4Ni2 cuboctahedra that share corners with four equivalent NiTa6V2Ni4 cuboctahedra, corners with eight VTa6Ni6 cuboctahedra, edges with six equivalent NiTa6V4Ni2 cuboctahedra, faces with eight NiTa6V4Ni2 cuboctahedra, and faces with twelve VTa6Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to six Ta, two equivalent V, and four Ni atoms to form distorted NiTa6V2Ni4 cuboctahedra that share corners with eight NiTa6V4Ni2 cuboctahedra, corners with ten VTa6V4Ni2 cuboctahedra, edges with two equivalent NiTa6V2Ni4 cuboctahedra, edges with four equivalent VTa6V4Ni2 cuboctahedra, faces with eight VTa6Ni6 cuboctahedra, and faces with ten NiTa6V4Ni2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.52 Å) Ni–Ni bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1683561
• Report Number(s): mp-1217864
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Ta-V
TaVNi
crystal structure