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DOE OSTI2020

Materials Data on La2ThTa(ClO2)3 by Materials Project

ThLa2Ta(O2Cl)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.29–2.71 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.14 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.69 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.10 Å. In the third Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.68 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.12 Å. In the fourth Th4+ site, Th4+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of Th–O bond distances ranging from 2.30–2.63 Å. There are a spread of Th–Cl bond distances ranging from 3.04–3.13 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.05–3.12 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.11 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.45–2.78 Å. There are two shorter (3.06 Å) and two longer (3.12 Å) La–Cl bond lengths. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.12 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.45–2.67 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.09 Å. In the sixth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.12 Å. In the seventh La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.43–2.69 Å. There are a spread of La–Cl bond distances ranging from 3.00–3.10 Å. In the eighth La3+ site, La3+ is bonded in a 10-coordinate geometry to six O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.44–2.71 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.09 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the third Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Ta–O bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.07 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted edge-sharing OLa3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three La3+ and one Ta5+ atom to form distorted edge-sharing OLa3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.10 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, one Ta5+, and one Cl1- atom. The O–Cl bond length is 3.13 Å. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Th4+, one La3+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+, two La3+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ta5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Th4+, one La3+, and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Th4+, one La3+, and four O2- atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Th4+ and two La3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Th4+ and three La3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Cu8O31 by Materials Project

La16Cu8O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.96 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. There are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.68 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 1.94–2.51 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+1.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+1.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the thirty-first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb2N2O5 by Materials Project

La2Nb2N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.49–2.65 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two N3- and seven O2- atoms. There are one shorter (2.38 Å) and one longer (2.72 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.42–2.96 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.54 Å. There are a spread of La–O bond distances ranging from 2.44–2.72 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The La–N bond length is 2.47 Å. There are a spread of La–O bond distances ranging from 2.47–2.87 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.59–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to three N3- and six O2- atoms. There are a spread of La–N bond distances ranging from 2.47–3.06 Å. There are a spread of La–O bond distances ranging from 2.44–2.78 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to four N3- and five O2- atoms. There are a spread of La–N bond distances ranging from 2.41–2.87 Å. There are a spread of La–O bond distances ranging from 2.45–2.95 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of La–N bond distances ranging from 2.48–2.71 Å. There are a spread of La–O bond distances ranging from 2.44–2.65 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Nb–N bond distances ranging from 1.89–2.08 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.44 Å. In the second Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of Nb–N bond distances ranging from 1.92–2.20 Å. There are a spread of Nb–O bond distances ranging from 1.97–2.23 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Nb–O bond distances ranging from 1.84–2.43 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.33 Å. In the fifth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 19–41°. The Nb–N bond length is 1.94 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.37 Å. In the sixth Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing NbNO5 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. The Nb–N bond length is 1.93 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the seventh Nb5+ site, Nb5+ is bonded to two N3- and four O2- atoms to form corner-sharing NbN2O4 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are one shorter (1.99 Å) and one longer (2.08 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.91–2.26 Å. In the eighth Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Nb–N bond distances ranging from 1.88–2.15 Å. There are a spread of Nb–O bond distances ranging from 2.13–2.50 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventh N3- site, N3- is bonded to two La3+ and two Nb5+ atoms to form distorted NLa2Nb2 tetrahedra that share a cornercorner with one NLa3Nb tetrahedra, a cornercorner with one OLa2Nb2 tetrahedra, and an edgeedge with one OLa2Nb2 tetrahedra. In the eighth N3- site, N3- is bonded to three La3+ and one Nb5+ atom to form distorted corner-sharing NLa3Nb tetrahedra. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one NLa2Nb2 tetrahedra and an edgeedge with one OLa2Nb2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form distorted OLa2Nb2 tetrahedra that share a cornercorner with one OLa2Nb2 tetrahedra and an edgeedge with one NLa2Nb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two La3+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Sm4Ni7AgO20 by Materials Project

Sm4La4Ni7AgO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.93 Å. In the second Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.80 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.86 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.44 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.97 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.27–2.94 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.97 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.59 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.00 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.85 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.78 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.98 Å. In the thirteenth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.90 Å. In the fourteenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–3.02 Å. In the fifteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. In the sixteenth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.51 Å. There are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.96 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.91 Å. In the sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.96 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.00 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the fourteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the fifteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are twenty-eight inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Ni–O bond distances ranging from 2.01–2.22 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 2.00–2.21 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Ni–O bond distances ranging from 1.99–2.25 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.20 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Ni–O bond distances ranging from 1.97–2.25 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ni–O bond distances ranging from 2.01–2.20 Å. In the eighth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–27°. There are a spread of Ni–O bond distances ranging from 1.95–2.27 Å. In the ninth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are four shorter (2.01 Å) and two longer (2.16 Å) Ni–O bond lengths. In the tenth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with three AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ni–O bond distances ranging from 1.96–2.23 Å. In the eleventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Ni–O bond distances ranging from 2.01–2.16 Å. In the twelfth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the thirteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Ni–O bond distances ranging from 1.92–2.05 Å. In the fourteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.05 Å. In the fifteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ni–O bond distances ranging from 1.90–2.08 Å. In the sixteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. In the seventeenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. In the nineteenth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the twentieth Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Ni–O bond distances ranging from 1.93–2.07 Å. In the twenty-first Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the twenty-second Ni+2.14+ site, Ni+2.14+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corne

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4GaSi3 by Materials Project

La4GaSi3 crystallizes in the orthorhombic Pmm2 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 6-coordinate geometry to six Si4- atoms. There are four shorter (3.15 Å) and two longer (3.27 Å) La–Si bond lengths. In the second La+2.50+ site, La+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing LaSi5 trigonal bipyramids. There are four shorter (3.15 Å) and one longer (3.29 Å) La–Si bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are one shorter (3.31 Å) and two longer (3.33 Å) La–Si bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of La–Si bond distances ranging from 3.15–3.31 Å. Ga2+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Ga–Si bond lengths are 2.57 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to seven La+2.50+ and two equivalent Ga2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa2(FeO3)3 by Materials Project

SrLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.10 Å. There are two 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 2.42–3.09 Å. In the second La site, La is bonded in a 12-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–3.11 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Fe–O bond distances ranging from 1.99–2.02 Å. In the third Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Fe–O bond distances ranging from 1.99–2.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to one La and two Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, two La, and two Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Sr, one La, and two Fe atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the eighth O site, O is bonded in a 6-coordinate geometry to one Sr, three equivalent La, and two Fe atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Sr, three equivalent La, and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sb4Ir3 by Materials Project

La2Ir3Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to eight Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.25–3.71 Å. There are a spread of La–Sb bond distances ranging from 3.37–3.90 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of La–Ir bond distances ranging from 3.33–3.63 Å. There are a spread of La–Sb bond distances ranging from 3.30–3.83 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.65–2.76 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four La and four Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.62–2.67 Å. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five La and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five La and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four La and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five La and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four La and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5P12Ru19 by Materials Project

La5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of La–Ru bond distances ranging from 3.08–3.40 Å. There are four shorter (3.11 Å) and two longer (3.17 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.17 Å) and six longer (3.19 Å) La–Ru bond lengths. All La–P bond lengths are 3.04 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ru–P bond lengths are 2.39 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.92 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent La, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.86 Å. There are two shorter (2.29 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three La, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.45 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three La, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.35–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Al3Ni4SnRu by Materials Project

La6RuNi4Al3Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Sn atoms. There are one shorter (2.89 Å) and two longer (2.92 Å) La–Ni bond lengths. Both La–Sn bond lengths are 3.40 Å. In the second La site, La is bonded in a 2-coordinate geometry to two equivalent Ru, four equivalent Ni, two equivalent Al, and one Sn atom. Both La–Ru bond lengths are 3.00 Å. All La–Ni bond lengths are 3.20 Å. Both La–Al bond lengths are 3.42 Å. The La–Sn bond length is 3.44 Å. Ru is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. All Ru–Ni bond lengths are 2.59 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Al atoms. All Ni–Al bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six La, one Ru, and two equivalent Al atoms. Both Ni–Al bond lengths are 2.53 Å. Al is bonded in a 12-coordinate geometry to two equivalent La and four Ni atoms. Sn is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5B4Rh15 by Materials Project

La5Rh15B4 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 twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of La–Rh bond distances ranging from 2.95–3.05 Å. In the second La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are four shorter (3.01 Å) and eight longer (3.03 Å) La–Rh bond lengths. In the third La site, La is bonded to twelve Rh atoms to form LaRh12 cuboctahedra that share corners with twelve LaRh12 cuboctahedra, faces with six LaRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (3.02 Å) and four longer (3.03 Å) La–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to four equivalent La and one B atom. The Rh–B bond length is 2.10 Å. In the second Rh site, Rh is bonded to four equivalent La and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.14 Å) and one longer (2.18 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.13 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the fifth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.15 Å. In the sixth Rh site, Rh is bonded to four La and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight LaRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5P12Ir19 by Materials Project

La5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of La–Ir bond distances ranging from 3.13–3.41 Å. There are two shorter (3.04 Å) and four longer (3.11 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.19 Å) and three longer (3.20 Å) La–Ir bond lengths. All La–P bond lengths are 3.03 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ir–P bond lengths are 2.34 Å. In the second Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.87–3.01 Å. There are one shorter (2.28 Å) and four longer (2.89 Å) Ir–P bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent La, six Ir, and four P atoms. All Ir–Ir bond lengths are 2.85 Å. There are two shorter (2.36 Å) and two longer (2.43 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are one shorter (2.44 Å) and three longer (2.45 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three La, five Ir, and four P atoms. The Ir–Ir bond length is 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.61 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ge4IrPd3 by Materials Project

La2IrPd3Ge4 crystallizes in the tetragonal P4mm 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 eight Pd and eight Ge atoms. There are four shorter (3.37 Å) and four longer (3.39 Å) La–Pd bond lengths. There are four shorter (3.31 Å) and four longer (3.40 Å) La–Ge bond lengths. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Ir, four equivalent Pd, and eight Ge atoms. All La–Ir bond lengths are 3.38 Å. All La–Pd bond lengths are 3.37 Å. There are four shorter (3.30 Å) and four longer (3.37 Å) La–Ge bond lengths. Ir is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.53 Å) Ir–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four La and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.59 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, one Ir, and four equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pd atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four La, two equivalent Ir, and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SO7)3 by Materials Project

(La2(SO4)3)2(O2)9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six trioxidane molecules and one La2(SO4)3 framework. In the La2(SO4)3 framework, there are two inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share edges with six SO4 tetrahedra and faces with two equivalent LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.60–2.86 Å. In the second La site, La is bonded in a trigonal planar geometry to three O atoms. All La–O bond lengths are 2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share edges with two equivalent LaO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourth O site, O is bonded in a linear geometry to one La and one S atom. In the fifth O site, O is bonded in a linear geometry to one La and one S atom. In the sixth O site, O is bonded in a linear geometry to one La and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one La and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one La and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one La and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5In11Ni6 by Materials Project

La5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.88 Å) and two longer (3.27 Å) La–Ni bond lengths. There are a spread of La–In bond distances ranging from 3.28–3.57 Å. In the second La site, La is bonded in a 10-coordinate geometry to eight equivalent Ni and ten In atoms. All La–Ni bond lengths are 3.28 Å. There are a spread of La–In bond distances ranging from 3.32–3.67 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three La, one Ni, and five In atoms. The Ni–Ni bond length is 2.46 Å. There are a spread of Ni–In bond distances ranging from 2.64–2.86 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent La, one Ni, and five In atoms. The Ni–Ni bond length is 2.71 Å. There are a spread of Ni–In bond distances ranging from 2.62–2.75 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five La, two equivalent Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.03–3.29 Å. In the second In site, In is bonded in a distorted water-like geometry to four La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.09 Å. In the third In site, In is bonded in a 12-coordinate geometry to four equivalent La, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded to five La, five Ni, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InLa5In2Ni5 cuboctahedra. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent La, four equivalent Ni, and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3In4Ge by Materials Project

La3In4Ge crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight In and two equivalent Ge atoms. There are four shorter (3.43 Å) and four longer (3.45 Å) La–In bond lengths. Both La–Ge bond lengths are 3.04 Å. In the second La site, La is bonded in a 8-coordinate geometry to six In and two equivalent Ge atoms. There are two shorter (3.28 Å) and four longer (3.48 Å) La–In bond lengths. Both La–Ge bond lengths are 3.25 Å. In the third La site, La is bonded in a 8-coordinate geometry to six In and two equivalent Ge atoms. There are two shorter (3.26 Å) and four longer (3.50 Å) La–In bond lengths. Both La–Ge bond lengths are 3.26 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to five La and three In atoms. There are two shorter (2.96 Å) and one longer (3.08 Å) In–In bond lengths. In the second In site, In is bonded in a 1-coordinate geometry to five La and three In atoms. The In–In bond length is 3.08 Å. Ge is bonded to six La atoms to form corner-sharing GeLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe14B by Materials Project

Fe14La2B 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 sixteen Fe and two equivalent B atoms. There are a spread of La–Fe bond distances ranging from 3.08–3.31 Å. Both La–B bond lengths are 3.26 Å. In the second La site, La is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of La–Fe bond distances ranging from 3.09–3.39 Å. The La–B bond length is 2.93 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two La and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeLa2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.66 Å. In the second Fe site, Fe is bonded to four La and eight Fe atoms to form a mixture of corner and face-sharing FeLa4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent La, four Fe, and two equivalent B atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth 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 2.63–2.77 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two La, seven Fe, and one B atom. The Fe–Fe bond length is 2.56 Å. The Fe–B bond length is 2.12 Å. In the sixth Fe site, Fe is bonded to three La and nine Fe atoms to form distorted FeLa3Fe9 cuboctahedra that share corners with fourteen FeLa2Fe10 cuboctahedra, edges with three FeLa3Fe9 cuboctahedra, and faces with twelve FeLa2Fe10 cuboctahedra. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to three La and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Co14B by Materials Project

La2Co14B 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 sixteen Co and two equivalent B atoms. There are a spread of La–Co bond distances ranging from 2.99–3.28 Å. Both La–B bond lengths are 3.12 Å. In the second La site, La is bonded in a 7-coordinate geometry to sixteen Co and one B atom. There are a spread of La–Co bond distances ranging from 2.97–3.31 Å. The La–B bond length is 2.86 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four La and eight Co atoms to form CoLa4Co8 cuboctahedra that share corners with twelve CoLa4Co8 cuboctahedra and faces with four equivalent CoLa3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent La, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.72 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two La and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.58–2.73 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two La, seven Co, and one B atom. The Co–Co bond length is 2.50 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three La and nine Co atoms to form distorted CoLa3Co9 cuboctahedra that share corners with eight CoLa4Co8 cuboctahedra, an edgeedge with one CoLa3Co9 cuboctahedra, and faces with four CoLa4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three La and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni4GeP3 by Materials Project

La2Ni4GeP3 crystallizes in the tetragonal P4mm 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 eight Ni, four equivalent Ge, and four equivalent P atoms. There are four shorter (3.14 Å) and four longer (3.32 Å) La–Ni bond lengths. All La–Ge bond lengths are 3.15 Å. All La–P bond lengths are 3.11 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight Ni and eight P atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) La–Ni bond lengths. There are four shorter (3.11 Å) and four longer (3.14 Å) La–P bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four La, two equivalent Ge, and two equivalent P atoms. Both Ni–Ge bond lengths are 2.39 Å. Both Ni–P bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four La and four P atoms. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The Ge–P bond length is 2.58 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. The P–P bond length is 2.58 Å. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one P atom. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Ge atom.

36 MATERIALS SCIENCE↗