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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaCoSb3 by Materials Project

LaCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.54 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.59–2.66 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one La3+ and four equivalent Co2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.12 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Co2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CoSb4 by Materials Project

La2CoSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of La–Sb bond distances ranging from 3.36–3.48 Å. Co2+ is bonded to four equivalent Sb2- atoms to form distorted corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.50 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 2-coordinate geometry to five equivalent La3+ and two equivalent Co2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Co13Sb by Materials Project

La6Co13Sb 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 Sb atom. There are a spread of La–Co bond distances ranging from 2.92–3.25 Å. The La–Sb bond length is 3.47 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Sb atoms. There are a spread of La–Co bond distances ranging from 2.89–3.34 Å. Both La–Sb bond lengths are 3.42 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three La and nine Co atoms. 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 12-coordinate geometry to five La and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.60 Å. In the third Co site, Co is bonded to twelve Co atoms to form a mixture of face and corner-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the fourth Co site, Co is bonded to two equivalent La and ten Co atoms to form a mixture of face and corner-sharing CoLa2Co10 cuboctahedra. There are one shorter (2.52 Å) and two longer (2.55 Å) Co–Co bond lengths. Sb is bonded in a distorted q6 geometry to ten La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoSb2 by Materials Project

LaCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.32 Å) and four longer (3.38 Å) La–Sb bond lengths. Co2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.54 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗