Materials Data on ZrCrNi by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1663818· OSTI ID:1663818

ZrCrNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.05–3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. The Zr–Zr bond length is 3.01 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. The Zr–Zr bond length is 3.08 Å. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Ni atoms. The Zr–Zr bond length is 3.01 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–3.08 Å. There are a spread of Zr–Ni bond distances ranging from 2.85–2.98 Å. In the sixth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Ni atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.93–3.01 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–2.93 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Ni atoms to form distorted CrZr6Cr2Ni4 cuboctahedra that share corners with four equivalent CrZr6Cr4Ni2 cuboctahedra, corners with eight NiZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Ni4 cuboctahedra, faces with eight CrZr6Cr2Ni4 cuboctahedra, and faces with twelve NiZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.38 Å. There are a spread of Cr–Ni bond distances ranging from 2.50–2.53 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Ni atoms to form distorted CrZr6Cr4Ni2 cuboctahedra that share corners with eight CrZr6Cr2Ni4 cuboctahedra, corners with ten NiZr6Cr2Ni4 cuboctahedra, edges with two equivalent CrZr6Cr4Ni2 cuboctahedra, edges with four equivalent NiZr6Cr2Ni4 cuboctahedra, faces with eight NiZr6Cr6 cuboctahedra, and faces with ten CrZr6Cr2Ni4 cuboctahedra. Both Cr–Cr bond lengths are 2.50 Å. There are one shorter (2.51 Å) and one longer (2.58 Å) Cr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr and six Cr atoms to form NiZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Cr2Ni4 cuboctahedra, corners with fourteen NiZr6Cr6 cuboctahedra, edges with six NiZr6Cr6 cuboctahedra, faces with four equivalent NiZr6Cr2Ni4 cuboctahedra, and faces with fourteen CrZr6Cr2Ni4 cuboctahedra. In the second Ni site, Ni is bonded to six Zr, two equivalent Cr, and four Ni atoms to form NiZr6Cr2Ni4 cuboctahedra that share corners with eight NiZr6Cr6 cuboctahedra, corners with ten CrZr6Cr2Ni4 cuboctahedra, edges with two equivalent NiZr6Cr2Ni4 cuboctahedra, edges with four equivalent CrZr6Cr4Ni2 cuboctahedra, faces with eight CrZr6Cr2Ni4 cuboctahedra, and faces with ten NiZr6Cr6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.56 Å. In the third Ni site, Ni is bonded to six Zr, two equivalent Cr, and four equivalent Ni atoms to form NiZr6Cr2Ni4 cuboctahedra that share corners with six NiZr6Cr6 cuboctahedra, corners with twelve CrZr6Cr2Ni4 cuboctahedra, edges with six NiZr6Cr6 cuboctahedra, faces with eight equivalent NiZr6Cr2Ni4 cuboctahedra, and faces with ten CrZr6Cr2Ni4 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: 1663818
• Report Number(s): mp-1215355
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Ni-Zr
ZrCrNi
crystal structure