Materials Data on NbCrNi by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678449· OSTI ID:1678449

CrNiNb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. There are one shorter (2.96 Å) and three longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. The Nb–Nb bond length is 2.96 Å. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. All Nb–Nb bond lengths are 2.98 Å. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cr, and seven Ni atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Nb–Nb bond lengths. There are a spread of Nb–Cr bond distances ranging from 2.81–2.94 Å. There are a spread of Nb–Ni bond distances ranging from 2.82–2.90 Å. In the seventh Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cr, and five Ni atoms. There are a spread of Nb–Cr bond distances ranging from 2.82–2.92 Å. There are a spread of Nb–Ni bond distances ranging from 2.81–2.85 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Nb, two equivalent Cr, and four Ni atoms to form distorted CrNb6Cr2Ni4 cuboctahedra that share corners with four equivalent CrNb6Cr4Ni2 cuboctahedra, corners with eight NiNb6Cr6 cuboctahedra, edges with six equivalent CrNb6Cr2Ni4 cuboctahedra, faces with eight CrNb6Cr2Ni4 cuboctahedra, and faces with twelve NiNb6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 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 Nb, four Cr, and two equivalent Ni atoms to form distorted CrNb6Cr4Ni2 cuboctahedra that share corners with eight CrNb6Cr2Ni4 cuboctahedra, corners with ten NiNb6Cr2Ni4 cuboctahedra, edges with two equivalent CrNb6Cr4Ni2 cuboctahedra, edges with four equivalent NiNb6Cr2Ni4 cuboctahedra, faces with eight NiNb6Cr6 cuboctahedra, and faces with ten CrNb6Cr2Ni4 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.41 Å) Cr–Cr bond lengths. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Nb and six Cr atoms to form NiNb6Cr6 cuboctahedra that share corners with four equivalent CrNb6Cr2Ni4 cuboctahedra, corners with fourteen NiNb6Cr6 cuboctahedra, edges with six NiNb6Cr6 cuboctahedra, faces with four equivalent NiNb6Cr2Ni4 cuboctahedra, and faces with fourteen CrNb6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Nb, two equivalent Cr, and four Ni atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with eight NiNb6Cr6 cuboctahedra, corners with ten CrNb6Cr2Ni4 cuboctahedra, edges with two equivalent NiNb6Cr2Ni4 cuboctahedra, edges with four equivalent CrNb6Cr4Ni2 cuboctahedra, faces with eight CrNb6Cr2Ni4 cuboctahedra, and faces with ten NiNb6Cr6 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 Nb, two equivalent Cr, and four equivalent Ni atoms to form distorted NiNb6Cr2Ni4 cuboctahedra that share corners with six NiNb6Cr6 cuboctahedra, corners with twelve CrNb6Cr2Ni4 cuboctahedra, edges with six NiNb6Cr6 cuboctahedra, faces with eight equivalent NiNb6Cr2Ni4 cuboctahedra, and faces with ten CrNb6Cr2Ni4 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: 1678449
• Report Number(s): mp-1220594
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Nb-Ni
NbCrNi
crystal structure