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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Co2Sn7 by Materials Project

La3Co2Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Co and twelve Sn atoms. Both La–Co bond lengths are 3.53 Å. There are four shorter (3.29 Å) and eight longer (3.42 Å) La–Sn bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to four equivalent Co and ten Sn atoms. All La–Co bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.41–3.58 Å. Co is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.54 Å) Co–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent La, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent La atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four La and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Co2Sn5 by Materials Project

La4Co2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to two equivalent Co and eight Sn atoms. Both La–Co bond lengths are 3.33 Å. There are a spread of La–Sn bond distances ranging from 3.26–3.72 Å. In the second La site, La is bonded in a 9-coordinate geometry to two equivalent Co and seven Sn atoms. Both La–Co bond lengths are 3.21 Å. There are a spread of La–Sn bond distances ranging from 3.27–3.63 Å. Co is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.73 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five La, three equivalent Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven La, one Co, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six La, two equivalent Co, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Co13Sn by Materials Project

La6Co13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to twelve Co and one Sn atom. There are a spread of La–Co bond distances ranging from 2.93–3.26 Å. The La–Sn bond length is 3.45 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Sn atoms. There are a spread of La–Co bond distances ranging from 2.88–3.33 Å. Both La–Sn bond lengths are 3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with seven equivalent CoLa3Co9 cuboctahedra, edges with four equivalent CoLa2Co10 cuboctahedra, and faces with fourteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.58 Å. In the second Co site, Co is bonded in a distorted q6 geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with four equivalent CoLa2Co10 cuboctahedra and faces with sixteen CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with four CoCo12 cuboctahedra, edges with four equivalent CoLa3Co9 cuboctahedra, and faces with fifteen CoLa3Co9 cuboctahedra. There are one shorter (2.52 Å) and two longer (2.55 Å) Co–Co bond lengths. Sn is bonded in a distorted q6 geometry to ten La atoms.

36 MATERIALS SCIENCE↗