Materials Data on ErScSi by Materials Project

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

DOI:https://doi.org/10.17188/1709548· OSTI ID:1709548

ErScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded in a 7-coordinate geometry to two Sc and five Si atoms. There are one shorter (3.04 Å) and one longer (3.16 Å) Er–Sc bond lengths. There are a spread of Er–Si bond distances ranging from 2.81–3.26 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to two Sc and five Si atoms. There are one shorter (3.05 Å) and one longer (3.16 Å) Er–Sc bond lengths. There are a spread of Er–Si bond distances ranging from 2.81–3.26 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to six Sc and five Si atoms. There are a spread of Er–Sc bond distances ranging from 2.92–3.28 Å. There are a spread of Er–Si bond distances ranging from 2.82–3.20 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Er–Sc bond lengths are 3.21 Å. There are a spread of Er–Si bond distances ranging from 2.79–3.28 Å. In the fifth Er site, Er is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Er–Sc bond lengths are 3.21 Å. There are a spread of Er–Si bond distances ranging from 2.79–3.28 Å. In the sixth Er site, Er is bonded to seven Si atoms to form distorted corner-sharing ErSi7 pentagonal bipyramids. There are a spread of Er–Si bond distances ranging from 2.96–3.30 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Er, two Sc, and four Si atoms. There are one shorter (3.23 Å) and one longer (3.35 Å) Sc–Sc bond lengths. There are a spread of Sc–Si bond distances ranging from 2.85–3.24 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to one Er, two Sc, and four Si atoms. There are one shorter (3.24 Å) and one longer (3.35 Å) Sc–Sc bond lengths. There are a spread of Sc–Si bond distances ranging from 2.85–3.24 Å. In the third Sc site, Sc is bonded in a 11-coordinate geometry to five Er, four Sc, and two equivalent Si atoms. Both Sc–Si bond lengths are 3.27 Å. In the fourth Sc site, Sc is bonded in a 11-coordinate geometry to five Er, four Sc, and two equivalent Si atoms. Both Sc–Si bond lengths are 3.26 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Er, two Sc, and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Er and four Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Er and four Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Er and four Sc atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Er and four 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: 1709548
• Report Number(s): mp-1225762
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Sc-Si
ErScSi
crystal structure