Materials Data on DyScSi by Materials Project

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

DOI:https://doi.org/10.17188/1689641· OSTI ID:1689641

DyScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Dy–Sc bond lengths. There are a spread of Dy–Si bond distances ranging from 2.82–3.26 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Sc and five Si atoms. There are two shorter (2.86 Å) and four longer (3.23 Å) Dy–Sc bond lengths. There are a spread of Dy–Si bond distances ranging from 2.83–3.21 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Dy–Sc bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 2.80–3.29 Å. In the fourth Dy site, Dy is bonded to seven Si atoms to form distorted corner-sharing DySi7 pentagonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.96–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Dy and four Si atoms. There are a spread of Sc–Si bond distances ranging from 2.84–3.27 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to five Dy and two equivalent Si atoms. Both Sc–Si bond lengths are 3.12 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Dy, two equivalent Sc, and one Si atom. The Si–Si bond length is 2.34 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Dy 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: 1689641
• Report Number(s): mp-1225781
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Dy-Sc-Si
DyScSi
crystal structure