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Materials Data on Sr16La3Co11(Cu4O23)2 by Materials Project

Sr16La3Co11(Cu4O23)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are sixteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.65 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.75 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (2.70 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. All Sr–O bond lengths are 2.69 Å. In the seventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the eighth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the ninth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.62 Å) and four longer (2.76 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.64 Å) and four longer (2.68 Å) Sr–O bond lengths. In the eleventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.50 Å) and four longer (2.77 Å) Sr–O bond lengths. In the twelfth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.81 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.79 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CoO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. In the second Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.77–1.98 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the seventh Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the eighth Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.76–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.97 Å) Co–O bond length. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two equivalent Cu atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the sixth O site, O is bonded in a linear geometry to four equivalent Sr and two Co atoms. In the seventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the ninth O site, O is bonded in a linear geometry to four equivalent La and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four equivalent La and two Co atoms. In the eleventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the twelfth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventeenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighteenth O site, O is bonded in a 6-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al3Sn by Materials Project

La2Al3Sn is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to ten Al and two equivalent Sn atoms to form a mixture of edge and face-sharing LaAl10Sn2 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.34–3.43 Å. Both La–Sn bond lengths are 3.46 Å. In the second La site, La is bonded to eight Al and four equivalent Sn atoms to form a mixture of edge and face-sharing LaAl8Sn4 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.38–3.52 Å. All La–Sn bond lengths are 3.43 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six La, one Al, and two equivalent Sn atoms. Both Al–Sn bond lengths are 2.67 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to six La, two equivalent Al, and one Sn atom. The Al–Sn bond length is 2.67 Å. Sn is bonded in a 3-coordinate geometry to six La and three Al 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 LaYMg6 by Materials Project

Mg6LaY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent La, and one Y atom. There are three shorter (3.20 Å) and one longer (3.28 Å) Mg–Mg bond lengths. All Mg–La bond lengths are 3.22 Å. The Mg–Y bond length is 3.18 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent La, and three equivalent Y atoms. All Mg–La bond lengths are 3.72 Å. All Mg–Y bond lengths are 3.69 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one La, and three equivalent Y atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.25 Å. All Mg–Y bond lengths are 3.20 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6AlFe13 by Materials Project

La6Fe13Al 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 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of La–Fe bond distances ranging from 3.04–3.38 Å. Both La–Al bond lengths are 3.39 Å. In the second La site, La is bonded in a 1-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.10–3.28 Å. The La–Al bond length is 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted corner and face-sharing FeLa5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent La and ten Fe atoms to form a mixture of corner and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.58 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three La and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Al is bonded in a distorted q6 geometry to ten La 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↗
DOE OSTI2020

Materials Data on LaAlSi by Materials Project

AlSiLa is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing LaAl6Si6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Al bond lengths. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Si bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Al–La bond lengths. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. The Si–Al bond length is 2.46 Å. In the second Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Al atoms. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths. In the fourth Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2NiSn4 by Materials Project

La2NiSn4 crystallizes in the monoclinic Pm 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 ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.31–3.58 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. There are two shorter (3.52 Å) and two longer (3.55 Å) La–Ni bond lengths. There are a spread of La–Sn bond distances ranging from 3.37–3.67 Å. Ni is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.60 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms. There are two shorter (3.20 Å) and two longer (3.22 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four La, two equivalent Ni, and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2FeSn4 by Materials Project

La2FeSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to one Fe and ten Sn atoms. The La–Fe bond length is 3.41 Å. There are a spread of La–Sn bond distances ranging from 3.37–3.56 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.43–3.67 Å. Fe is bonded in a 5-coordinate geometry to one La and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.52–2.55 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four La and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six La and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4MgRh by Materials Project

MgLa4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of face and corner-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–La bond distances ranging from 3.49–3.73 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All La–Rh bond lengths are 2.96 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 2.98 Å. In the third La site, La is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Rh atoms. Both La–Rh bond lengths are 3.68 Å. Rh is bonded in a 6-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Zn5Sn by Materials Project

La2Zn5Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.34 Å. Both La–Sn bond lengths are 3.41 Å. In the second La site, La is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of La–Zn bond distances ranging from 3.27–3.67 Å. All La–Sn bond lengths are 3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.98 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Sn atom. The Zn–Zn bond length is 2.58 Å. The Zn–Sn bond length is 2.73 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five La, six Zn, and one Sn atom. The Zn–Sn bond length is 2.67 Å. Sn is bonded in a 9-coordinate geometry to six La and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlGe by Materials Project

LaAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Al and six equivalent Ge atoms to form a mixture of edge and face-sharing LaAl6Ge6 cuboctahedra. There are two shorter (3.30 Å) and four longer (3.33 Å) La–Al bond lengths. There are two shorter (3.30 Å) and four longer (3.33 Å) La–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Ge atoms. There are two shorter (3.30 Å) and four longer (3.33 Å) Al–La bond lengths. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Ge atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.30 Å) and four longer (3.33 Å) Ge–La bond lengths. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.30 Å) and four longer (3.33 Å) Ge–La bond lengths. Both Ge–Al bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni7 by Materials Project

La2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.90–3.30 Å. In the second La site, La is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.24 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to five La and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiLa5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.59 Å. In the second Ni site, Ni is bonded to six equivalent La and six equivalent Ni atoms to form NiLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Ni7 cuboctahedra, edges with six equivalent NiLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six Ni atoms. All Ni–Ni bond lengths are 2.48 Å. In the fifth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiLa4Ni8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Si4 by Materials Project

La5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of La–Si bond distances ranging from 3.04–3.19 Å. In the second La site, La is bonded to six Si atoms to form a mixture of distorted edge, corner, and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of La–Si bond distances ranging from 3.20–3.41 Å. In the third La site, La is bonded to six Si atoms to form a mixture of corner and face-sharing LaSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are four shorter (3.20 Å) and two longer (3.25 Å) La–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven La and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ZnNi3 by Materials Project

La3Ni3Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to six Ni and three equivalent Zn atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.07 Å. There are one shorter (3.28 Å) and two longer (3.35 Å) La–Zn bond lengths. In the second La site, La is bonded in a 9-coordinate geometry to seven Ni and two equivalent Zn atoms. There are a spread of La–Ni bond distances ranging from 2.96–3.17 Å. Both La–Zn bond lengths are 3.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven La and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six La, two Ni, and two equivalent Zn atoms. The Ni–Ni bond length is 2.79 Å. Both Ni–Zn bond lengths are 2.55 Å. Zn is bonded to eight La and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing ZnLa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(GaNi)2 by Materials Project

La3Ni2Ga2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to four equivalent Ni and five Ga atoms. All La–Ni bond lengths are 3.20 Å. There are a spread of La–Ga bond distances ranging from 3.07–3.30 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ni and five Ga atoms. There are a spread of La–Ni bond distances ranging from 2.82–3.35 Å. There are a spread of La–Ga bond distances ranging from 3.19–3.43 Å. Ni is bonded in a 10-coordinate geometry to six La, one Ni, and three Ga atoms. The Ni–Ni bond length is 2.70 Å. There are a spread of Ni–Ga bond distances ranging from 2.54–2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven La and two equivalent Ni atoms. In the second Ga site, Ga is bonded to eight La and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing GaLa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Br5 by Materials Project

La2Br5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.06–3.56 Å. In the second La+2.50+ site, La+2.50+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.03–3.16 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La+2.50+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La+2.50+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La+2.50+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La+2.50+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to three La+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2I5 by Materials Project

La2I5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one La2I5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded to seven I1- atoms to form a mixture of distorted edge and face-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.26–3.42 Å. In the second La+2.50+ site, La+2.50+ is bonded to seven I1- atoms to form distorted edge-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.21–3.45 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent La+2.50+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La+2.50+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La+2.50+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.50+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three La+2.50+ atoms.

36 MATERIALS SCIENCE↗