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Materials Data on La6Ge11 by Materials Project

La6Ge11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.19–3.31 Å. In the second La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.13–3.47 Å. In the third La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.13–3.70 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.49 Å. In the fifth La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.20–3.34 Å. In the sixth La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.20–3.34 Å. In the seventh La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.14–3.47 Å. In the eighth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.13–3.70 Å. In the ninth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.49 Å. In the tenth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.68 Å. In the eleventh La site, La is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of La–Ge bond distances ranging from 3.18–3.31 Å. In the twelfth La site, La is bonded in a 11-coordinate geometry to eleven Ge atoms. There are a spread of La–Ge bond distances ranging from 3.15–3.68 Å. There are twenty-two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six La and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.66 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to six La and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.66 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.47 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.48–2.63 Å. In the eleventh Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.55–2.58 Å. In the twelfth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the fourteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the fifteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.47 Å. In the sixteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the seventeenth Ge site, Ge is bonded in a 6-coordinate geometry to four La and two Ge atoms. In the eighteenth Ge site, Ge is bonded in a 6-coordinate geometry to four La and two Ge atoms. In the nineteenth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the twentieth Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. In the twenty-first Ge site, Ge is bonded in a 9-coordinate geometry to six La and three Ge atoms. The Ge–Ge bond length is 2.58 Å. In the twenty-second Ge site, Ge is bonded in a 8-coordinate geometry to six La and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Si3Ni2 by Materials Project

La6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.95 Å. There are one shorter (3.16 Å) and two longer (3.18 Å) La–Si bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.22 Å. In the third La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.23 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.96 Å) and two longer (3.16 Å) La–Ni bond lengths. The La–Si bond length is 3.14 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.01 Å) and two longer (3.13 Å) La–Ni bond lengths. The La–Si bond length is 3.12 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.97 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) La–Si bond lengths. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.24 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.16 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.14 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.29 Å. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.19 Å. There are a spread of La–Si bond distances ranging from 3.13–3.31 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.16 Å) and two longer (3.29 Å) La–Ni bond lengths. There are two shorter (3.06 Å) and one longer (3.19 Å) La–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six La and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six La and three Si atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six La, two Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4La13Cu17O35F16 by Materials Project

Sr4La13Cu17O35F16 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.79 Å) Sr–F bond lengths. In the second Sr site, Sr is bonded to ten O and two equivalent F atoms to form SrO10F2 cuboctahedra that share corners with eight SrO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.92 Å. Both Sr–F bond lengths are 2.71 Å. In the third Sr site, Sr is bonded to eight O and four F atoms to form distorted SrO8F4 cuboctahedra that share corners with four equivalent LaO8F4 cuboctahedra, corners with eight SrO8F4 cuboctahedra, a faceface with one LaO8F4 cuboctahedra, faces with five SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. There are two shorter (2.62 Å) and two longer (3.02 Å) Sr–F bond lengths. In the fourth Sr site, Sr is bonded to eight O and four F atoms to form SrO8F4 cuboctahedra that share corners with twelve SrO8F4 cuboctahedra, faces with six SrO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.83 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Sr–F bond lengths. There are thirteen inequivalent La sites. In the first La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, corners with eight LaO8F4 cuboctahedra, a faceface with one SrO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.00 Å. There are two shorter (2.56 Å) and two longer (2.95 Å) La–F bond lengths. In the second La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.84 Å. There are two shorter (2.72 Å) and two longer (2.82 Å) La–F bond lengths. In the third La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.63–2.90 Å. There are two shorter (2.65 Å) and two longer (2.88 Å) La–F bond lengths. In the fourth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the fifth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.75–2.81 Å. There are two shorter (2.75 Å) and two longer (2.80 Å) La–F bond lengths. In the sixth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the seventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. All La–O bond lengths are 2.78 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the eighth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. There are two shorter (2.75 Å) and two longer (2.79 Å) La–F bond lengths. In the ninth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are two shorter (2.77 Å) and two longer (2.78 Å) La–F bond lengths. In the tenth La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.88 Å. There are two shorter (2.67 Å) and two longer (2.86 Å) La–F bond lengths. In the eleventh La site, La is bonded to eight O and four F atoms to form LaO8F4 cuboctahedra that share corners with twelve LaO8F4 cuboctahedra, faces with six LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.83 Å. There are two shorter (2.73 Å) and two longer (2.82 Å) La–F bond lengths. In the twelfth La site, La is bonded to eight O and four F atoms to form distorted LaO8F4 cuboctahedra that share corners with eight LaO8F4 cuboctahedra, faces with five LaO8F4 cuboctahedra, and faces with eight CuO4F2 octahedra. There are a spread of La–O bond distances ranging from 2.55–2.98 Å. There are two shorter (2.58 Å) and two longer (2.94 Å) La–F bond lengths. In the thirteenth La site, La is bonded in a 12-coordinate geometry to ten O and two equivalent F atoms. There are a spread of La–O bond distances ranging from 2.47–3.16 Å. Both La–F bond lengths are 3.12 Å. There are seventeen inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra and faces with four equivalent SrO10F2 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.04 Å. In the second Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. Both Cu–F bond lengths are 1.97 Å. In the third Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.94–1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.96 Å. In the fifth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.93–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cu–O bond distances ranging from 1.90–2.02 Å. Both Cu–F bond lengths are 1.98 Å. In the seventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. Both Cu–F bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the ninth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the tenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the eleventh Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the twelfth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the thirteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fourteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 1.96 Å. Both Cu–F bond lengths are 1.97 Å. In the fifteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. Both Cu–F bond lengths are 1.97 Å. In the sixteenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO4F2 octahedra and faces with eight LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. Both Cu–F bond lengths are 1.97 Å. In the seventeenth Cu site, Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with six CuO6 octahedra and faces with four equivalent LaO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16(Mo3O8)7 by Materials Project

La16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.37–3.22 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.02 Å. In the third La site, La is bonded in a 2-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.87 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–3.03 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–2.90 Å. In the seventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.37–3.31 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 2.01–2.16 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.01–2.11 Å. In the third Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the fourth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.12 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.10 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–O bond distances ranging from 2.03–2.14 Å. In the eighth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.01–2.17 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.17 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa4 tetrahedra, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the second O site, O is bonded to two La and two Mo atoms to form OLa2Mo2 trigonal pyramids that share corners with four OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the third O site, O is bonded in a distorted L-shaped geometry to two La and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four La and one Mo atom. In the fifth O site, O is bonded in a 2-coordinate geometry to three La and two Mo atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the seventh O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with five OLa4 tetrahedra and a cornercorner with one OLa2Mo2 trigonal pyramid. In the eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one La and three Mo atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two La and three Mo atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to three La and one Mo atom. In the twelfth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with five OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, an edgeedge with one OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with seven OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fourteenth O site, O is bonded to four La atoms to form OLa4 tetrahedra that share corners with ten OLa3Mo tetrahedra and corners with three OLa2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one La and two Mo atoms. In the sixteenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra and edges with two OLa2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Mo atoms to form distorted OLa2Mo2 tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and an edgeedge with one OLa2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one La and two Mo atoms. In the nineteenth O site, O is bonded to two La and two Mo atoms to form a mixture of distorted edge and corner-sharing OLa2Mo2 tetrahedra. In the twentieth O site, O is bonded to two La and two Mo atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two La and two Mo atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three La and two Mo atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one La and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one La and three Mo atoms. In the twenty-sixth O site, O is bonded to three La and one Mo atom to form OLa3Mo tetrahedra that share corners with six OLa3Mo tetrahedra, corners with two OLa2Mo2 trigonal pyramids, and an edgeedge with one OLa3Mo tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Mo atom to form distorted OLa3Mo tetrahedra that share corners with four OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, edges with two OLa3Mo tetrahedra, and an edgeedge with one OLa2Mo2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Mg4Ni7 by Materials Project

Mg4La23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–La bond distances ranging from 3.47–3.74 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine La atoms to form face-sharing MgLa9Mg3 cuboctahedra. There are three shorter (3.51 Å) and six longer (3.68 Å) Mg–La bond lengths. There are nine inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, two equivalent La, and two Ni atoms. Both La–La bond lengths are 3.82 Å. There are one shorter (3.45 Å) and one longer (3.66 Å) La–Ni bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to two equivalent La and three Ni atoms. Both La–La bond lengths are 3.80 Å. There are two shorter (2.99 Å) and one longer (3.05 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted water-like geometry to one Mg, one La, and four Ni atoms. The La–La bond length is 3.49 Å. There are two shorter (2.86 Å) and two longer (3.70 Å) La–Ni bond lengths. In the fourth La site, La is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ni atoms. Both La–Ni bond lengths are 2.89 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent La, and three equivalent Ni atoms. All La–La bond lengths are 3.73 Å. All La–Ni bond lengths are 2.91 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to one Mg, eleven La, and two equivalent Ni atoms. There are a spread of La–La bond distances ranging from 3.66–4.08 Å. Both La–Ni bond lengths are 3.65 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to three Mg and three Ni atoms. There are two shorter (2.90 Å) and one longer (2.92 Å) La–Ni bond lengths. In the eighth La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, two equivalent La, and two Ni atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) La–Ni bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent La and three equivalent Ni atoms. All La–Ni bond lengths are 2.99 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga3Co7 by Materials Project

La10Co7Ga3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.06 Å. There are two shorter (3.24 Å) and one longer (3.40 Å) La–Ga bond lengths. In the second La site, La is bonded in a 8-coordinate geometry to five Co and three Ga atoms. There are a spread of La–Co bond distances ranging from 2.91–3.01 Å. There are two shorter (3.24 Å) and one longer (3.36 Å) La–Ga bond lengths. In the third La site, La is bonded in a 8-coordinate geometry to six Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.93–3.25 Å. Both La–Ga bond lengths are 3.18 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.99–3.17 Å. The La–Ga bond length is 3.39 Å. In the fifth La site, La is bonded in a 1-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.79–3.12 Å. Both La–Ga bond lengths are 3.29 Å. In the sixth La site, La is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are a spread of La–Co bond distances ranging from 2.84–3.08 Å. Both La–Ga bond lengths are 3.32 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are one shorter (2.77 Å) and two longer (3.00 Å) La–Co bond lengths. There are two shorter (3.20 Å) and one longer (3.35 Å) La–Ga bond lengths. In the eighth La site, La is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of La–Co bond distances ranging from 2.89–3.21 Å. The La–Ga bond length is 3.45 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to three Co and four Ga atoms. There are two shorter (2.86 Å) and one longer (3.67 Å) La–Co bond lengths. There are two shorter (3.16 Å) and two longer (3.18 Å) La–Ga bond lengths. In the tenth La site, La is bonded in a 7-coordinate geometry to four Co and three Ga atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) La–Co bond lengths. There are two shorter (3.25 Å) and one longer (3.50 Å) La–Ga bond lengths. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven La and two equivalent Co atoms. Both Co–Co bond lengths are 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. The Co–Co bond length is 2.44 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to six La and three Co atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight La and one Co atom. The Co–Co bond length is 2.55 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to six La, two Co, and one Ga atom. The Co–Ga bond length is 2.56 Å. In the sixth Co site, Co is bonded in a 9-coordinate geometry to six La, one Co, and two Ga atoms. There are one shorter (2.53 Å) and one longer (2.63 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 1-coordinate geometry to seven La and two equivalent Co atoms. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La15Cd2Rh5 by Materials Project

La15Rh5Cd2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Rh atoms. Both La–Rh bond lengths are 2.92 Å. In the second La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) La–Cd bond lengths. In the third La site, La is bonded in a distorted water-like geometry to four Rh and one Cd atom. There are two shorter (2.89 Å) and two longer (3.70 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.65 Å. The La–Cd bond length is 3.49 Å. In the fifth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.42 Å) and one longer (3.67 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.49 Å. In the sixth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.73 Å) and one longer (3.79 Å) La–Cd bond lengths. In the seventh La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (3.02 Å) and one longer (3.07 Å) La–Rh bond lengths. In the eighth La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.92 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.73 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three Rh atoms. There are two shorter (2.95 Å) and one longer (3.22 Å) La–Rh bond lengths. In the tenth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 3.00 Å. In the eleventh La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.94 Å. All La–Cd bond lengths are 3.59 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.99 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the fourth Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4B2CI5 by Materials Project

La4B2CI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are three shorter (2.67 Å) and one longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 Å. In the second La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.72 Å. In the third La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.30 Å. There are a spread of La–I bond distances ranging from 3.22–3.54 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.75 Å. In the fifth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the sixth La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.31 Å. There are a spread of La–I bond distances ranging from 3.23–3.55 Å. In the seventh La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.82–2.84 Å. There are a spread of La–I bond distances ranging from 3.32–3.43 Å. In the eighth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are three shorter (2.83 Å) and one longer (2.84 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.34–3.45 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There is two shorter (1.67 Å) and one longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a distorted pentagonal planar geometry to two La+2.25+ and three B atoms. There is one shorter (1.60 Å) and one longer (1.67 Å) B–B bond length. In the third B site, B is bonded in a 5-coordinate geometry to two La+2.25+ and three B atoms. The B–B bond length is 1.67 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. The C–C bond length is 1.39 Å. In the second C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the ninth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3InGe by Materials Project

La3GeIn crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are ten inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four In and two equivalent Ge atoms. There are two shorter (3.22 Å) and two longer (3.98 Å) La–In bond lengths. Both La–Ge bond lengths are 3.13 Å. In the second La site, La is bonded in a 4-coordinate geometry to two equivalent In and two equivalent Ge atoms. Both La–In bond lengths are 3.22 Å. Both La–Ge bond lengths are 3.10 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent In and four Ge atoms. Both La–In bond lengths are 3.92 Å. There are two shorter (3.16 Å) and two longer (3.20 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 4-coordinate geometry to four In and two equivalent Ge atoms. There are two shorter (3.22 Å) and two longer (3.99 Å) La–In bond lengths. Both La–Ge bond lengths are 3.12 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to four In and two Ge atoms. There are a spread of La–In bond distances ranging from 3.38–3.55 Å. There are one shorter (3.20 Å) and one longer (3.22 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.35–3.54 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.34 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.35–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.49 Å. In the eighth La site, La is bonded in a 6-coordinate geometry to three In and three Ge atoms. There are a spread of La–In bond distances ranging from 3.34–3.59 Å. There are a spread of La–Ge bond distances ranging from 3.19–3.31 Å. In the ninth La site, La is bonded in a 5-coordinate geometry to one In and four Ge atoms. The La–In bond length is 3.36 Å. There are a spread of La–Ge bond distances ranging from 3.21–3.71 Å. In the tenth La site, La is bonded to two In and three Ge atoms to form distorted edge-sharing LaIn2Ge3 trigonal bipyramids. There are one shorter (3.31 Å) and one longer (3.32 Å) La–In bond lengths. There are two shorter (3.60 Å) and one longer (3.72 Å) La–Ge bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight La atoms. In the second In site, In is bonded in a 10-coordinate geometry to nine La and one In atom. The In–In bond length is 3.05 Å. In the third In site, In is bonded in a 10-coordinate geometry to nine La and one Ge atom. The In–Ge bond length is 3.05 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to nine La and one In atom. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine La atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight La atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to eight La and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ge6(Pd2Pt)2 by Materials Project

La3Ge6(PtPd2)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.28 Å) and four longer (3.45 Å) La–Ge bond lengths. In the third La site, La is bonded in a 12-coordinate geometry to eight Pd and eight Ge atoms. There are four shorter (3.39 Å) and four longer (3.40 Å) La–Pd bond lengths. There are four shorter (3.27 Å) and four longer (3.45 Å) La–Ge bond lengths. In the fourth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.39 Å. There are four shorter (3.29 Å) and four longer (3.44 Å) La–Ge bond lengths. In the fifth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.40 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. In the sixth La site, La is bonded in a 12-coordinate geometry to four equivalent Pt, four equivalent Pd, and eight Ge atoms. All La–Pt bond lengths are 3.39 Å. All La–Pd bond lengths are 3.38 Å. There are four shorter (3.29 Å) and four longer (3.45 Å) La–Ge bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.57 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.56 Å) Pt–Ge bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.54 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.55 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. All Pd–Ge bond lengths are 2.56 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four La and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Pt, and two equivalent Pd atoms. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the sixth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La, one Pt, and four equivalent Pd atoms. In the eighth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7La7Th2Ti18O54 by Materials Project

Na7Th2La7Ti18O54 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.55–3.02 Å. In the third Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.74 Å. In the fourth Na site, Na is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.54–2.74 Å. In the fifth Na site, Na is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.98 Å. In the sixth Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.89 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.74 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.38–2.80 Å. There are seven inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. In the second La site, La is bonded to twelve O atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.47–3.04 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.10 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.07 Å. In the fifth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.47–3.09 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.48–3.07 Å. In the seventh La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Ti–O bond distances ranging from 1.86–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ti–O bond distances ranging from 1.84–2.13 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded in a 5-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the tenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the thirteenth O site, O is bonded to two equivalent Na, two equivalent La, and two Ti atoms to form a mixture of distorted edge and corner-sharing ONa2La2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, two La, and two equivalent Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to two equivalent Na, two equivalent La, and two Ti atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, two La, and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent La and two Ti atoms. In the twentieth O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-first O site, O is bonded in a 5-coordinate geometry to one Na, one Th, one La, and two equivalent Ti atoms. In the twenty-second O site, O is bonded in a 6-coordinate geometry to two equivalent Na, two equivalent Th, and two Ti atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, one Th, and two equivalent Ti atoms. In the twenty-fifth O site, O is bonded to two equivalent Na, two equivalent Th, and two Ti atoms to form distorted ONa2Th2Ti2 octahedra that share corners with five ONa2La2Ti2 octahedra and edges with four equivalent ONa2Th2Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one Th, one La, and two equivalent Ti atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Th, one La, and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Mg by Materials Project

MgLa5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve La atoms to form MgLa12 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with six equivalent MgLa12 cuboctahedra, edges with twelve LaLa10Mg2 cuboctahedra, and faces with twenty LaLa10Mg2 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.70 Å) Mg–La bond lengths. There are eight inequivalent La sites. In the first La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are a spread of La–La bond distances ranging from 3.59–3.80 Å. In the second La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are three shorter (3.59 Å) and three longer (3.70 Å) La–La bond lengths. In the third La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–La bond lengths are 3.68 Å. In the fourth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are four shorter (3.65 Å) and two longer (3.80 Å) La–La bond lengths. In the fifth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. There are two shorter (3.65 Å) and one longer (3.80 Å) La–La bond lengths. In the sixth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. In the seventh La site, La is bonded to three equivalent Mg and nine La atoms to form LaLa9Mg3 cuboctahedra that share corners with six equivalent MgLa12 cuboctahedra, corners with twelve LaLa9Mg3 cuboctahedra, edges with eighteen LaLa10Mg2 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. All La–Mg bond lengths are 3.70 Å. There are three shorter (3.68 Å) and three longer (3.70 Å) La–La bond lengths. In the eighth La site, La is bonded to two equivalent Mg and ten La atoms to form distorted LaLa10Mg2 cuboctahedra that share corners with eighteen LaLa10Mg2 cuboctahedra, edges with four equivalent MgLa12 cuboctahedra, edges with fourteen LaLa9Mg3 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with sixteen LaLa10Mg2 cuboctahedra. Both La–Mg bond lengths are 3.61 Å. There are a spread of La–La bond distances ranging from 3.59–3.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Ni7P5 by Materials Project

La3Ni7P5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.96 Å) and four longer (3.06 Å) La–P bond lengths. In the second La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of La–P bond distances ranging from 2.97–3.07 Å. In the third La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the fourth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.05 Å. In the fifth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (3.05 Å) and four longer (3.06 Å) La–P bond lengths. In the sixth La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six P3- atoms. There are four shorter (3.05 Å) and two longer (3.06 Å) La–P bond lengths. In the seventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the eighth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.01–3.06 Å. In the ninth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.06 Å. In the tenth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. In the eleventh La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.02–3.07 Å. In the twelfth La+2.67+ site, La+2.67+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with six LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are a spread of La–P bond distances ranging from 3.03–3.06 Å. There are twenty-eight inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.35 Å. In the fifth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the seventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.39 Å. In the eighth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.38 Å. In the ninth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.42 Å. In the tenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.43 Å. In the eleventh Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. In the twelfth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, and edges with two equivalent NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.40 Å. In the thirteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the fourteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the fifteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Ni–P bond lengths. In the sixteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.31 Å) and one longer (2.34 Å) Ni–P bond lengths. In the seventeenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are two shorter (2.30 Å) and one longer (2.35 Å) Ni–P bond lengths. In the eighteenth Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.35 Å. In the nineteenth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are three shorter (2.33 Å) and one longer (2.42 Å) Ni–P bond lengths. In the twentieth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.33–2.41 Å. In the twenty-first Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with four LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.39 Å) Ni–P bond lengths. In the twenty-second Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with two LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-third Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.38 Å) Ni–P bond lengths. In the twenty-fourth Ni1+ site, Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with four NiP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the twenty-fifth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.16 Å) and two longer (2.40 Å) Ni–P bond lengths. In the twenty-sixth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.18 Å) and two longer (2.36 Å) Ni–P bond lengths. In the twenty-seventh Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.15 Å) and two longer (2.37 Å) Ni–P bond lengths. In the twenty-eighth Ni1+ site, Ni1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are twenty inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to six La+2.67+ and three Ni1+ atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to six La+2.67+ and three Ni1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four La+2.67+ and five Ni1+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Pt7 by Materials Project

La23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.70 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All La–Pt bond lengths are 3.02 Å. In the third La site, La is bonded in a 3-coordinate geometry to two equivalent Pt and one Cd atom. Both La–Pt bond lengths are 3.71 Å. The La–Cd bond length is 3.52 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.94 Å) and two longer (3.71 Å) La–Pt bond lengths. The La–Cd bond length is 3.50 Å. In the fifth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both La–Pt bond lengths are 2.97 Å. There are one shorter (3.72 Å) and one longer (3.76 Å) La–Cd bond lengths. In the sixth La site, La is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.55 Å) and one longer (3.72 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.50 Å. In the seventh La site, La is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.04 Å) and one longer (3.16 Å) La–Pt bond lengths. In the eighth La site, La is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. All La–Pt bond lengths are 2.99 Å. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 3.00 Å. All La–Cd bond lengths are 3.59 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form distorted face-sharing CdLa9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ta22O62 by Materials Project

La5Ta22O62 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.52 Å) and four longer (2.71 Å) La–O bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.58–2.78 Å. In the third La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. In the fourth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.56–3.25 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of La–O bond distances ranging from 2.55–3.26 Å. There are nine inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the fourth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the fifth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with four TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.14 Å. In the sixth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. In the seventh Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the eighth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 16–58°. There are a spread of Ta–O bond distances ranging from 1.93–2.13 Å. In the ninth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one La and two Ta atoms. The O–Ta bond length is 1.99 Å. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.92 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. The O–Ta bond length is 1.91 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one La and two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.98 Å. In the eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.94 Å. In the ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.09 Å. In the twelfth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the thirteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fourteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the fifteenth O site, O is bonded in a linear geometry to one La and two equivalent Ta atoms. In the sixteenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. In the seventeenth O site, O is bonded to two La and two Ta atoms to form a mixture of distorted edge and corner-sharing OLa2Ta2 tetrahedra. The O–Ta bond length is 2.02 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.08 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-first O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the twenty-sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.96 Å. In the twenty-seventh O site, O is bonded in a linear geometry to two equivalent Ta atoms. Both O–Ta bond lengths are 1.95 Å. In the twenty-eighth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the twenty-ninth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the thirtieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. The O–Ta bond length is 2.05 Å. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the thirty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-third O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-fifth O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms. In the thirty-sixth O site, O is bonded to two La and two Ta atoms to form corner-sharing OLa2Ta2 tetrahedra. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the thirty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two La and two Ta atoms. In the forty-first O site, O is bonded in a distorted T-shaped geometry to one La and two equivalent Ta atoms. In the forty-second O site, O is bonded in a distorted linear geometry to one La and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Rh7 by Materials Project

La23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both La–Rh bond lengths are 2.91 Å. There are one shorter (3.70 Å) and one longer (3.76 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.97 Å) and one longer (3.08 Å) La–Rh bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.70 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are two shorter (2.94 Å) and one longer (2.99 Å) La–Rh bond lengths. There are two shorter (3.62 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both La–Rh bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All La–Rh bond lengths are 2.98 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.91 Å) and two longer (3.66 Å) La–Rh bond lengths. The La–Cd bond length is 3.46 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.65 Å) La–Rh bond lengths. Both La–Cd bond lengths are 3.46 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All La–Rh bond lengths are 2.93 Å. All La–Cd bond lengths are 3.65 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight La atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Ni7 by Materials Project

La23Ni7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two Cd atoms. Both La–Ni bond lengths are 2.90 Å. There are one shorter (3.67 Å) and one longer (3.72 Å) La–Cd bond lengths. In the second La site, La is bonded in a distorted T-shaped geometry to three Ni atoms. There are two shorter (2.98 Å) and one longer (3.04 Å) La–Ni bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ni and two equivalent Cd atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.68 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ni and three Cd atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) La–Ni bond lengths. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 1-coordinate geometry to two equivalent Ni and one Cd atom. Both La–Ni bond lengths are 3.67 Å. The La–Cd bond length is 3.47 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All La–Ni bond lengths are 2.96 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ni and one Cd atom. There are two shorter (2.87 Å) and two longer (3.65 Å) La–Ni bond lengths. The La–Cd bond length is 3.47 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ni and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ni bond lengths. Both La–Cd bond lengths are 3.45 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All La–Ni bond lengths are 2.91 Å. All La–Cd bond lengths are 3.63 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight La atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Ir7 by Materials Project

La23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both La–Ir bond lengths are 2.92 Å. There are one shorter (3.72 Å) and one longer (3.77 Å) La–Cd bond lengths. In the second La site, La is bonded in a 3-coordinate geometry to three Ir atoms. There are two shorter (2.99 Å) and one longer (3.07 Å) La–Ir bond lengths. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.88 Å) and one longer (2.93 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.72 Å. In the fourth La site, La is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.95 Å) and one longer (2.99 Å) La–Ir bond lengths. There are two shorter (3.64 Å) and one longer (3.67 Å) La–Cd bond lengths. In the fifth La site, La is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both La–Ir bond lengths are 3.67 Å. The La–Cd bond length is 3.45 Å. In the sixth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All La–Ir bond lengths are 2.99 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.93 Å) and two longer (3.68 Å) La–Ir bond lengths. The La–Cd bond length is 3.48 Å. In the eighth La site, La is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.51 Å) and one longer (3.65 Å) La–Ir bond lengths. Both La–Cd bond lengths are 3.48 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All La–Ir bond lengths are 2.94 Å. All La–Cd bond lengths are 3.67 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight La atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗