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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La6CuSb15 by Materials Project

La6CuSb15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.47 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.27- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.47 Å. Cu1+ is bonded in a 4-coordinate geometry to six Sb+1.27- atoms. There are a spread of Cu–Sb bond distances ranging from 2.59–3.17 Å. There are ten inequivalent Sb+1.27- sites. In the first Sb+1.27- site, Sb+1.27- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Cu1+, and five Sb+1.27- atoms. There are a spread of Sb–Sb bond distances ranging from 3.09–3.21 Å. In the second Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to two equivalent La3+ and five Sb+1.27- atoms. There are two shorter (3.07 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to three La3+, one Cu1+, and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.11 Å) Sb–Sb bond lengths. In the fourth Sb+1.27- site, Sb+1.27- is bonded in a 7-coordinate geometry to three La3+ and four Sb+1.27- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Sb–Sb bond lengths. In the fifth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. There are one shorter (3.07 Å) and one longer (3.10 Å) Sb–Sb bond lengths. In the sixth Sb+1.27- site, Sb+1.27- is bonded in a 8-coordinate geometry to four La3+ and four Sb+1.27- atoms. In the seventh Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu1+ atoms. In the eighth Sb+1.27- site, Sb+1.27- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Sb+1.27- atoms. There are one shorter (3.05 Å) and one longer (3.21 Å) Sb–Sb bond lengths. In the ninth Sb+1.27- site, Sb+1.27- is bonded to six La3+ atoms to form distorted face-sharing SbLa6 pentagonal pyramids. In the tenth Sb+1.27- site, Sb+1.27- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Sb+1.27- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Cu3Sb8 by Materials Project

La4Cu3Sb8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of La–Sb bond distances ranging from 3.28–3.44 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Sb2- atoms to form edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.66 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.64 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Cu+1.33+ 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. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCuSb2 by Materials Project

LaCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.27 Å) and four longer (3.40 Å) La–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.68 Å. There are two inequivalent Sb2- sites. In the first 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 3.10 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Cu5Sb8 by Materials Project

La4Cu5Sb8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.34 Å) and four longer (3.42 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.32 Å) and four longer (3.42 Å) La–Sb bond lengths. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.39 Å) and four longer (3.49 Å) La–Sb bond lengths. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are four shorter (3.34 Å) and four longer (3.43 Å) La–Sb bond lengths. There are three inequivalent Cu+1.20+ sites. In the first Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.70 Å) Cu–Sb bond lengths. In the second Cu+1.20+ site, Cu+1.20+ is bonded to four Sb+2.25- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.70 Å. In the third Cu+1.20+ site, Cu+1.20+ is bonded in a 5-coordinate geometry to five Sb+2.25- atoms. There are one shorter (2.49 Å) and four longer (2.66 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 10-coordinate geometry to four La3+, two equivalent Cu+1.20+, and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the third Sb+2.25- site, Sb+2.25- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Cu+1.20+ atoms. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms. In the fifth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms. In the sixth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Cu+1.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Cu3Sb4 by Materials Project

Cu3La3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.38 Å) and four longer (3.46 Å) La–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.75 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent La3+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗