Materials Data on TmScGe by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1687566· OSTI ID:1687566

TmScGe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. There are one shorter (3.04 Å) and one longer (3.20 Å) Tm–Sc bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.82–3.27 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to six Sc and five Ge atoms. There are two shorter (2.98 Å) and four longer (3.32 Å) Tm–Sc bond lengths. There are a spread of Tm–Ge bond distances ranging from 2.84–3.19 Å. In the third Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Tm–Sc bond lengths are 3.21 Å. There are a spread of Tm–Ge bond distances ranging from 2.81–3.31 Å. In the fourth Tm site, Tm is bonded to seven Ge atoms to form distorted corner-sharing TmGe7 pentagonal bipyramids. There are a spread of Tm–Ge bond distances ranging from 2.99–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Tm, two equivalent Sc, and four Ge atoms. There are one shorter (3.21 Å) and one longer (3.31 Å) Sc–Sc bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.92–3.25 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Tm, four equivalent Sc, and four Ge atoms. There are two shorter (3.41 Å) and two longer (3.60 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 Tm, two equivalent Sc, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and four equivalent Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Tm and six Sc atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Tm 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: 1687566
• Report Number(s): mp-1216954
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Sc-Tm
TmScGe
crystal structure