Materials Data on ErNi3Ge2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1275434· OSTI ID:1275434

ErNi3Ge2 crystallizes in the hexagonal P6/m space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.98–3.32 Å. There are two shorter (2.94 Å) and four longer (3.00 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Er–Ni bond distances ranging from 3.06–3.30 Å. There are a spread of Er–Ge bond distances ranging from 2.90–3.03 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ge atoms. There are a spread of Er–Ni bond distances ranging from 3.07–3.39 Å. All Er–Ge bond lengths are 2.97 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to twelve equivalent Ni and six equivalent Ge atoms. All Er–Ni bond lengths are 3.20 Å. All Er–Ge bond lengths are 3.09 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four Er, four Ni, and four equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiEr4Ni4Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.57–2.62 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Er, five Ni, and four Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.74 Å. There are two shorter (2.37 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Er, five Ni, and four Ge atoms. There are two shorter (2.75 Å) and two longer (2.80 Å) Ni–Ni bond lengths. There are one shorter (2.32 Å) and three longer (2.39 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Er, four Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.37–2.49 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three Er, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.57 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to five Er, three Ni, and four Ge atoms. There are two shorter (2.38 Å) and two longer (2.44 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Er and seven Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Er and five Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to three Er and six Ni atoms.

• 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: 1275434
• Report Number(s): mp-570035
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Ge-Ni
ErNi3Ge2
crystal structure