Materials Data on TaCrNi by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713561· OSTI ID:1713561

TaCrNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Ni atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.83–2.91 Å. There are a spread of Ta–Ni bond distances ranging from 2.81–2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Ta–Ni bond distances ranging from 2.82–2.89 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Cr, and seven Ni atoms. There are one shorter (2.97 Å) and two longer (2.98 Å) Ta–Ta bond lengths. There are a spread of Ta–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Ta–Ni bond distances ranging from 2.82–2.89 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Cr, and five Ni atoms. The Ta–Ta bond length is 2.97 Å. There are a spread of Ta–Cr bond distances ranging from 2.83–2.91 Å. There are a spread of Ta–Ni bond distances ranging from 2.81–2.84 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ta, two equivalent Cr, and four Ni atoms to form distorted CrTa6Cr2Ni4 cuboctahedra that share corners with four equivalent CrTa6Cr4Ni2 cuboctahedra, corners with eight NiTa6Cr6 cuboctahedra, edges with six equivalent CrTa6Cr2Ni4 cuboctahedra, faces with eight CrTa6Cr2Ni4 cuboctahedra, and faces with twelve NiTa6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.41 Å. There are a spread of Cr–Ni bond distances ranging from 2.43–2.47 Å. In the second Cr site, Cr is bonded to six Ta, four Cr, and two equivalent Ni atoms to form distorted CrTa6Cr4Ni2 cuboctahedra that share corners with eight CrTa6Cr2Ni4 cuboctahedra, corners with ten NiTa6Cr2Ni4 cuboctahedra, edges with two equivalent CrTa6Cr4Ni2 cuboctahedra, edges with four equivalent NiTa6Cr2Ni4 cuboctahedra, faces with eight NiTa6Cr6 cuboctahedra, and faces with ten CrTa6Cr2Ni4 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.41 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.50 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta and six Cr atoms to form NiTa6Cr6 cuboctahedra that share corners with four equivalent CrTa6Cr2Ni4 cuboctahedra, corners with fourteen NiTa6Cr6 cuboctahedra, edges with six NiTa6Cr6 cuboctahedra, faces with four equivalent NiTa6Cr2Ni4 cuboctahedra, and faces with fourteen CrTa6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Ta, two equivalent Cr, and four Ni atoms to form distorted NiTa6Cr2Ni4 cuboctahedra that share corners with eight NiTa6Cr6 cuboctahedra, corners with ten CrTa6Cr2Ni4 cuboctahedra, edges with two equivalent NiTa6Cr2Ni4 cuboctahedra, edges with four equivalent CrTa6Cr4Ni2 cuboctahedra, faces with eight CrTa6Cr2Ni4 cuboctahedra, and faces with ten NiTa6Cr6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.37–2.48 Å. In the third Ni site, Ni is bonded to six Ta, two equivalent Cr, and four equivalent Ni atoms to form distorted NiTa6Cr2Ni4 cuboctahedra that share corners with six NiTa6Cr6 cuboctahedra, corners with twelve CrTa6Cr2Ni4 cuboctahedra, edges with six NiTa6Cr6 cuboctahedra, faces with eight equivalent NiTa6Cr2Ni4 cuboctahedra, and faces with ten CrTa6Cr2Ni4 cuboctahedra.

• 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: 1713561
• Report Number(s): mp-1218063
• Country of Publication: United States
• Language: English

Related Subjects

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crystal structure