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DOE OSTI2020

Materials Data on La6Al3Fe11 by Materials Project

La6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The La–Fe bond length is 3.20 Å. There are a spread of La–Al bond distances ranging from 3.33–3.38 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of La–Fe bond distances ranging from 3.04–3.37 Å. Both La–Al bond lengths are 3.41 Å. In the third La site, La is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of La–Fe bond distances ranging from 3.08–3.30 Å. The La–Al bond length is 3.46 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.12 Å) and four longer (3.24 Å) La–Fe bond lengths. There are four shorter (3.28 Å) and one longer (3.44 Å) La–Al bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. There are one shorter (2.53 Å) and two longer (2.59 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with seven FeLa3Fe9 cuboctahedra, edges with four equivalent FeLa2AlFe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.59 Å. In the third Fe site, Fe is bonded to two La, nine Fe, and one Al atom to form FeLa2AlFe9 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra, edges with two equivalent FeLa3Fe9 cuboctahedra, and faces with sixteen FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form FeAl2Fe10 cuboctahedra that share corners with six FeLa2AlFe9 cuboctahedra and faces with fourteen FeLa3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth Fe site, Fe is bonded to five La and seven Fe atoms to form a mixture of distorted face and corner-sharing FeLa5Fe7 cuboctahedra. The Fe–Fe bond length is 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten La atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaInCu5 by Materials Project

LaCu5In crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent In atoms. There are a spread of La–Cu bond distances ranging from 2.95–3.32 Å. Both La–In bond lengths are 3.40 Å. In the second La site, La is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of La–Cu bond distances ranging from 3.09–3.40 Å. There are two shorter (3.40 Å) and four longer (3.41 Å) La–In bond lengths. In the third La site, La is bonded in a 6-coordinate geometry to fifteen Cu and four In atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.41 Å. There are a spread of La–In bond distances ranging from 3.36–3.44 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.59 Å. There are one shorter (2.83 Å) and one longer (2.85 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to three La, seven Cu, and two In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.58 Å. There are one shorter (2.86 Å) and one longer (2.89 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded to three La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.88 Å. In the fourth Cu site, Cu is bonded to three equivalent La, seven Cu, and two equivalent In atoms to form a mixture of edge, face, and corner-sharing CuLa3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.66 Å. Both Cu–In bond lengths are 2.88 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three La, four Cu, and three In atoms. There are one shorter (2.71 Å) and two longer (3.09 Å) Cu–In bond lengths. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three La and nine Cu atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three La, seven Cu, and one In atom. The Cu–In bond length is 2.86 Å. In the eighth Cu site, Cu is bonded in a 10-coordinate geometry to three La, three Cu, and four In atoms. There are a spread of Cu–In bond distances ranging from 2.71–3.07 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(InCu3)3 by Materials Project

La2(Cu3In)3 is beta Uranium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to twelve Cu and seven In atoms. There are a spread of La–Cu bond distances ranging from 3.02–3.47 Å. There are a spread of La–In bond distances ranging from 3.37–3.58 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Cu and two equivalent In atoms. There are a spread of La–Cu bond distances ranging from 2.95–3.38 Å. Both La–In bond lengths are 3.46 Å. In the third La site, La is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of La–Cu bond distances ranging from 3.09–3.43 Å. There are two shorter (3.42 Å) and four longer (3.48 Å) La–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three La, two equivalent Cu, and five In atoms. Both Cu–Cu bond lengths are 2.64 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.16 Å. In the second Cu site, Cu is bonded to three La, six Cu, and three In atoms to form distorted CuLa3In3Cu6 cuboctahedra that share a cornercorner with one InLa3In2Cu7 cuboctahedra, corners with ten CuLa3In3Cu6 cuboctahedra, edges with five CuLa3In2Cu7 cuboctahedra, faces with two equivalent InLa3In2Cu7 cuboctahedra, and faces with seven CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.70 Å. There are a spread of Cu–In bond distances ranging from 2.68–2.98 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three La, six Cu, and two In atoms. There are two shorter (2.51 Å) and two longer (2.96 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.87 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three La, seven Cu, and two equivalent In atoms to form CuLa3In2Cu7 cuboctahedra that share corners with two equivalent InLa3In2Cu7 cuboctahedra, corners with nine CuLa3In3Cu6 cuboctahedra, edges with six CuLa3In3Cu6 cuboctahedra, a faceface with one InLa3In2Cu7 cuboctahedra, and faces with nine CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.53–2.67 Å. Both Cu–In bond lengths are 2.93 Å. In the fifth Cu site, Cu is bonded to three La, six Cu, and three In atoms to form distorted CuLa3In3Cu6 cuboctahedra that share corners with two equivalent InLa3In2Cu7 cuboctahedra, corners with eleven CuLa3In3Cu6 cuboctahedra, an edgeedge with one InLa3In2Cu7 cuboctahedra, edges with five CuLa3In3Cu6 cuboctahedra, faces with two equivalent InLa3In2Cu7 cuboctahedra, and faces with seven CuLa3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.55–2.67 Å. There are a spread of Cu–In bond distances ranging from 2.70–3.01 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three La and nine Cu atoms. The Cu–Cu bond length is 3.12 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three La, three Cu, and four In atoms. There are a spread of Cu–In bond distances ranging from 2.68–3.10 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four La and ten Cu atoms. In the second In site, In is bonded in a 1-coordinate geometry to four La, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.99 Å. In the third In site, In is bonded to three equivalent La, seven Cu, and two equivalent In atoms to form distorted InLa3In2Cu7 cuboctahedra that share corners with four equivalent InLa3In2Cu7 cuboctahedra, corners with eight CuLa3In3Cu6 cuboctahedra, edges with two equivalent CuLa3In3Cu6 cuboctahedra, edges with two equivalent InLa3In2Cu7 cuboctahedra, and faces with nine CuLa3In3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni12P5 by Materials Project

La2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of La–P bond distances ranging from 3.08–3.15 Å. In the second La site, La is bonded in a 8-coordinate geometry to fourteen Ni and four P atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.50 Å. There are two shorter (3.01 Å) and two longer (3.03 Å) La–P bond lengths. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the second Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to one La and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to one La and three P atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La and two P atoms. There are one shorter (2.19 Å) and one longer (2.29 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La and two P atoms. There are one shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one La and four P atoms. There are a spread of Ni–P bond distances ranging from 2.22–2.41 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.42 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent La and three equivalent P atoms. There are one shorter (2.20 Å) and two longer (2.33 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent La and three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to one La and three P atoms. There are one shorter (2.14 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a 3-coordinate geometry to one La and three P atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three La and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Si7Br3 by Materials Project

La6Si7Br3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to six Si+1.71- and two equivalent Br1- atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) La–Si bond lengths. Both La–Br bond lengths are 3.20 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 1-coordinate geometry to eight Si+1.71- and one Br1- atom. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. The La–Br bond length is 3.15 Å. In the third La+2.50+ site, La+2.50+ is bonded in a 8-coordinate geometry to four Si+1.71- and four Br1- atoms. There are two shorter (3.07 Å) and two longer (3.08 Å) La–Si bond lengths. There are a spread of La–Br bond distances ranging from 3.15–3.22 Å. In the fourth La+2.50+ site, La+2.50+ is bonded to twelve Si+1.71- atoms to form face-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.18–3.24 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.44 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six La+2.50+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La+2.50+ and three Si+1.71- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four La+2.50+ atoms to form a mixture of distorted corner and edge-sharing BrLa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Ti27Al5(CuO4)24 by Materials Project

La7Ti27Al5(CuO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the fourth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.62 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are five shorter (2.60 Å) and seven longer (2.61 Å) La–O bond lengths. In the sixth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.63 Å. In the seventh La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. There are twenty-seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four AlO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the tenth 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 37–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the twelfth 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 octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the fourteenth 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 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the seventeenth 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 37–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the nineteenth 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 octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the twentieth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-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 37–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the twenty-sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the twenty-seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.94 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.03 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.02 Å) Cu–O bond lengths. In the ninth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the tenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eleventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. In the twelfth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (2.00 Å) and one longer (2.01 Å) Cu–O bond lengths. In the thirteenth Cu site, Cu

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6ZnCu by Materials Project

La6CuZn is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to eight equivalent La and four equivalent Cu atoms to form distorted LaLa8Cu4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent ZnLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.48 Å. All La–Cu bond lengths are 3.50 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Zn atoms to form distorted LaLa8Zn4 cuboctahedra that share corners with twelve LaLa8Cu4 cuboctahedra, edges with eight equivalent CuLa12 cuboctahedra, edges with sixteen equivalent LaLa8Zn2Cu2 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.51 Å. All La–Zn bond lengths are 3.50 Å. In the third La site, La is bonded to eight La, two equivalent Cu, and two equivalent Zn atoms to form distorted LaLa8Zn2Cu2 cuboctahedra that share corners with twelve equivalent LaLa8Zn2Cu2 cuboctahedra, edges with four equivalent CuLa12 cuboctahedra, edges with four equivalent ZnLa12 cuboctahedra, edges with sixteen LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, and faces with fourteen LaLa8Cu4 cuboctahedra. All La–La bond lengths are 3.50 Å. Both La–Cu bond lengths are 3.48 Å. Both La–Zn bond lengths are 3.51 Å. Cu is bonded to twelve La atoms to form CuLa12 cuboctahedra that share corners with four equivalent CuLa12 cuboctahedra, corners with eight equivalent ZnLa12 cuboctahedra, edges with twenty-four LaLa8Zn4 cuboctahedra, faces with two equivalent ZnLa12 cuboctahedra, faces with four equivalent CuLa12 cuboctahedra, and faces with twelve LaLa8Cu4 cuboctahedra. Zn is bonded to twelve La atoms to form ZnLa12 cuboctahedra that share corners with four equivalent ZnLa12 cuboctahedra, corners with eight equivalent CuLa12 cuboctahedra, edges with twenty-four LaLa8Cu4 cuboctahedra, faces with two equivalent CuLa12 cuboctahedra, faces with four equivalent ZnLa12 cuboctahedra, and faces with twelve LaLa8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ScAl8 by Materials Project

La3ScAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are three shorter (3.47 Å) and one longer (3.53 Å) La–La bond lengths. There are a spread of La–Al bond distances ranging from 3.32–3.38 Å. In the second La site, La is bonded in a 12-coordinate geometry to three equivalent La, one Sc, and twelve Al atoms. The La–Sc bond length is 3.48 Å. There are a spread of La–Al bond distances ranging from 3.32–3.42 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, three equivalent Sc, and twelve Al atoms. All La–Sc bond lengths are 3.46 Å. There are a spread of La–Al bond distances ranging from 3.28–3.32 Å. Sc is bonded in a 12-coordinate geometry to four La and twelve Al atoms. There are a spread of Sc–Al bond distances ranging from 3.28–3.31 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four La, two equivalent Sc, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa4Sc2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.88 Å. In the second Al site, Al is bonded to five La, one Sc, and six Al atoms to form a mixture of edge, face, and corner-sharing AlLa5ScAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the third Al site, Al is bonded to three equivalent La, three equivalent Sc, and six Al atoms to form AlLa3Sc3Al6 cuboctahedra that share corners with eighteen AlLa4Sc2Al6 cuboctahedra, edges with six equivalent AlLa3Sc3Al6 cuboctahedra, and faces with eighteen AlLa4Sc2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six La and six Al atoms to form AlLa6Al6 cuboctahedra that share corners with eighteen AlLa4Sc2Al6 cuboctahedra, edges with six equivalent AlLa6Al6 cuboctahedra, and faces with eighteen AlLa4Sc2Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4MgNi by Materials Project

MgLa4Ni crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine La atoms to form a mixture of corner and face-sharing MgLa9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–La bond distances ranging from 3.46–3.70 Å. There are three inequivalent La sites. In the first 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 3.67 Å. All La–Ni bond lengths are 2.91 Å. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent La, and two equivalent Ni atoms. All La–La bond lengths are 3.79 Å. Both La–Ni bond lengths are 2.94 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Mg, ten La, and two equivalent Ni atoms. All La–La bond lengths are 3.76 Å. Both La–Ni bond lengths are 3.67 Å. Ni is bonded in a 6-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4P9Rh8 by Materials Project

La4Rh8P9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to nine Rh and eight P atoms. There are a spread of La–Rh bond distances ranging from 3.19–3.39 Å. There are a spread of La–P bond distances ranging from 3.14–3.17 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight Rh and eight P atoms. There are a spread of La–Rh bond distances ranging from 3.14–3.36 Å. There are a spread of La–P bond distances ranging from 2.92–3.18 Å. In the third La site, La is bonded in a 10-coordinate geometry to nine Rh and twelve P atoms. There are a spread of La–Rh bond distances ranging from 3.22–3.75 Å. There are a spread of La–P bond distances ranging from 3.22–3.80 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.32 Å) and two longer (2.40 Å) Rh–P bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.46 Å) and two longer (2.47 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 10-coordinate geometry to five La and five P atoms. There are four shorter (2.40 Å) and one longer (2.57 Å) Rh–P bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to three La and six P atoms. There are four shorter (2.43 Å) and two longer (2.52 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a 10-coordinate geometry to five La and five P atoms. There are three shorter (2.43 Å) and two longer (2.45 Å) Rh–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four La and five Rh atoms. In the second P site, P is bonded in a 8-coordinate geometry to four La and five Rh atoms. In the third P site, P is bonded in a 8-coordinate geometry to four La and four Rh atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to four La, three Rh, and one P atom. The P–P bond length is 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2TeMo6O35 by Materials Project

La2Te(Mo2O11)3O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one La2Te(Mo2O11)3 framework. In the La2Te(Mo2O11)3 framework, there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.36–2.76 Å. In the second La site, La is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–3.32 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.30 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.28 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.30 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.30 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.36 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one La and two Mo atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one La and two Mo atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a single-bond geometry to one La and one O atom. The O–O bond length is 2.06 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one La atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one La and two O atoms. There is one shorter (1.77 Å) and one longer (2.13 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.72 Å. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two O atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-sixth O site, O is bonded in a distorted water-like geometry to one La and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one La and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-third O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg by Materials Project

MgLa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five La atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.48 Å. There are a spread of Mg–La bond distances ranging from 3.43–3.63 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to four Mg and six La atoms. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–La bond distances ranging from 3.50–4.09 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and five La atoms. There are a spread of Mg–La bond distances ranging from 3.39–3.74 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to five Mg and seven La atoms. There are a spread of La–La bond distances ranging from 3.46–3.65 Å. In the second La site, La is bonded to five Mg and seven La atoms to form distorted LaLa7Mg5 cuboctahedra that share corners with six equivalent LaLa7Mg5 cuboctahedra, edges with six equivalent LaLa6Mg6 cuboctahedra, and faces with five LaLa7Mg5 cuboctahedra. There are two shorter (3.58 Å) and two longer (3.65 Å) La–La bond lengths. In the third La site, La is bonded to six Mg and six La atoms to form distorted LaLa6Mg6 cuboctahedra that share corners with six equivalent LaLa6Mg6 cuboctahedra, edges with six equivalent LaLa7Mg5 cuboctahedra, and faces with five LaLa7Mg5 cuboctahedra. Both La–La bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2S3O16 by Materials Project

La2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.41–3.18 Å. In the second La site, La is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–3.10 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two La and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two La and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the fifth O site, O is bonded in a distorted water-like geometry to one La and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two La and one S atom. In the eighth O site, O is bonded in a water-like geometry to one La and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two La and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a water-like geometry to one La and one S atom. In the thirteenth O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one La and one O atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg by Materials Project

MgLa crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven La atoms. Both Mg–Mg bond lengths are 3.23 Å. There are a spread of Mg–La bond distances ranging from 3.43–3.62 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and six La atoms. Both Mg–Mg bond lengths are 3.17 Å. There are a spread of Mg–La bond distances ranging from 3.52–3.68 Å. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Mg and seven La atoms. There are a spread of Mg–La bond distances ranging from 3.47–3.67 Å. There are three inequivalent La sites. In the first La site, La is bonded to six Mg and six La atoms to form distorted LaLa6Mg6 cuboctahedra that share corners with twelve LaLa6Mg6 cuboctahedra, edges with nine LaLa5Mg7 cuboctahedra, and faces with eight LaLa6Mg6 cuboctahedra. There are a spread of La–La bond distances ranging from 3.31–3.57 Å. In the second La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with six equivalent LaLa5Mg7 cuboctahedra, edges with ten LaLa6Mg6 cuboctahedra, and faces with nine LaLa6Mg6 cuboctahedra. There are one shorter (3.54 Å) and two longer (3.57 Å) La–La bond lengths. In the third La site, La is bonded to seven Mg and five La atoms to form distorted LaLa5Mg7 cuboctahedra that share corners with twelve LaLa6Mg6 cuboctahedra, edges with seven LaLa5Mg7 cuboctahedra, and faces with nine LaLa6Mg6 cuboctahedra. Both La–La bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe14C by Materials Project

La2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent La and sixteen Fe atoms. Both La–La bond lengths are 3.69 Å. There are a spread of La–Fe bond distances ranging from 3.03–3.25 Å. In the second La site, La is bonded in a 1-coordinate geometry to three La, sixteen Fe, and one C atom. The La–La bond length is 3.53 Å. There are a spread of La–Fe bond distances ranging from 3.04–3.39 Å. The La–C bond length is 2.90 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two La and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.82 Å. In the second Fe site, Fe is bonded to three La and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.56 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two La, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. The Fe–C bond length is 2.03 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent La, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.00 Å. In the fifth Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.55 Å. In the sixth Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of face and corner-sharing FeLa4Fe8 cuboctahedra. C is bonded in a 6-coordinate geometry to one La and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu4 by Materials Project

LaCu4 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.96–3.43 Å. In the second La site, La is bonded in a 6-coordinate geometry to fourteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.01–3.29 Å. In the third La site, La is bonded in a 8-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.06–3.30 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to sixteen Cu atoms. There are a spread of La–Cu bond distances ranging from 3.02–3.31 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four La and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.78 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four La and five Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.69 Å. In the third Cu site, Cu is bonded to four La and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuLa4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.68 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to four La and six Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.87 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to five La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to four La and six Cu atoms. There are two shorter (2.51 Å) and one longer (2.78 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to two La and ten Cu atoms to form a mixture of face and corner-sharing CuLa2Cu10 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.63 Å. In the eighth Cu site, Cu is bonded to four La and eight Cu atoms to form a mixture of edge, face, and corner-sharing CuLa4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La3Si3O12F by Materials Project

Ba2La3Si3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.99 Å. The Ba–F bond length is 2.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.96 Å. The Ba–F bond length is 2.61 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.64–2.89 Å. The Ba–F bond length is 2.68 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with six LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.36–2.60 Å. The La–F bond length is 2.55 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. The La–F bond length is 2.34 Å. In the third La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.63 Å. The La–F bond length is 2.57 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.99 Å. In the sixth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.35–2.71 Å. The La–F bond length is 2.47 Å. In the seventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.60 Å. The La–F bond length is 2.57 Å. In the eighth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.60 Å. The La–F bond length is 2.57 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.57 Å. In the tenth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. The La–F bond length is 2.49 Å. In the eleventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. The La–F bond length is 2.59 Å. In the twelfth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.61 Å. The La–F bond length is 2.58 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La8(BiPb)3 by Materials Project

La8(PbBi)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.30–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.31–3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.29–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.30–3.56 Å. In the third La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.31–3.55 Å. There are a spread of La–Bi bond distances ranging from 3.30–3.54 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to three Pb and three Bi atoms. There are a spread of La–Pb bond distances ranging from 3.29–3.56 Å. There are a spread of La–Bi bond distances ranging from 3.32–3.56 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to eight La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids. In the second Pb site, Pb is bonded to eight La atoms to form distorted PbLa8 hexagonal bipyramids that share corners with two equivalent PbLa8 hexagonal bipyramids, corners with six BiLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, faces with two equivalent PbLa8 hexagonal bipyramids, and faces with six BiLa8 hexagonal bipyramids. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with two equivalent BiLa8 hexagonal bipyramids, corners with six PbLa8 hexagonal bipyramids, edges with four equivalent BiLa8 hexagonal bipyramids, faces with two equivalent BiLa8 hexagonal bipyramids, and faces with six PbLa8 hexagonal bipyramids. In the second Bi site, Bi is bonded to eight La atoms to form distorted BiLa8 hexagonal bipyramids that share corners with four equivalent PbLa8 hexagonal bipyramids, corners with four equivalent BiLa8 hexagonal bipyramids, edges with four equivalent PbLa8 hexagonal bipyramids, faces with four equivalent PbLa8 hexagonal bipyramids, and faces with four equivalent BiLa8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗