Materials Data on ErScGe by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1728042· OSTI ID:1728042

ErScGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. There are one shorter (3.03 Å) and one longer (3.26 Å) Er–Sc bond lengths. There are a spread of Er–Ge bond distances ranging from 2.79–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Er–Sc bond lengths are 3.05 Å. There are a spread of Er–Ge bond distances ranging from 2.85–3.19 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Er–Sc bond lengths are 3.22 Å. There are a spread of Er–Ge bond distances ranging from 2.80–3.26 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.02–3.26 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Sc and four Ge atoms. There are one shorter (3.19 Å) and one longer (3.27 Å) Sc–Sc bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.95–3.25 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Er, four equivalent Sc, and four Ge atoms. There are two shorter (3.56 Å) and two longer (3.59 Å) Sc–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Er and two equivalent Sc atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four equivalent Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Er and six Sc atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Er and four equivalent Sc 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: 1728042
• Report Number(s): mp-1225657
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Ge-Sc
ErScGe
crystal structure