Materials Data on ErMnGa by Materials Project

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

DOI:https://doi.org/10.17188/1663684· OSTI ID:1663684

ErMnGa crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.91–3.23 Å. There are a spread of Er–Ga bond distances ranging from 2.91–3.34 Å. In the second Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.88–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.02–3.32 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.92–3.18 Å. There are a spread of Er–Ga bond distances ranging from 2.94–3.22 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Er, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.76 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to six Er, two equivalent Mn, and four Ga atoms to form distorted face-sharing MnEr6Mn2Ga4 cuboctahedra. There are two shorter (2.64 Å) and two longer (3.02 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, two equivalent Mn, and four equivalent Ga atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Er, three Mn, and three Ga atoms. The Ga–Ga bond length is 3.05 Å.

• 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: 1663684
• Report Number(s): mp-1225789
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Ga-Mn
ErMnGa
crystal structure