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DOE OSTI2020

Materials Data on Mg6FeSi by Materials Project

Mg6FeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with four equivalent SiMg10Fe2 cuboctahedra, corners with ten equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.05 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Fe bond lengths. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Si atoms to form distorted MgMg8Fe2Si2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent FeMg10Si2 cuboctahedra, edges with four equivalent SiMg10Fe2 cuboctahedra, edges with ten MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.14 Å. Both Mg–Fe bond lengths are 2.96 Å. Both Mg–Si bond lengths are 2.99 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent FeMg10Si2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with six equivalent SiMg10Fe2 cuboctahedra, and faces with twelve MgMg8Fe2Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. Both Mg–Fe bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgMg8Fe2Si2 cuboctahedra, edges with four equivalent SiMg10Fe2 cuboctahedra, edges with fourteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, faces with six equivalent FeMg10Si2 cuboctahedra, and faces with twelve MgMg8Fe2Si2 cuboctahedra. Both Mg–Si bond lengths are 2.95 Å. Fe is bonded to ten Mg and two equivalent Si atoms to form FeMg10Si2 cuboctahedra that share corners with four equivalent SiMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Si2 cuboctahedra, corners with eight equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent SiMg10Fe2 cuboctahedra, edges with sixteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra. Both Fe–Si bond lengths are 3.04 Å. Si is bonded to ten Mg and two equivalent Fe atoms to form SiMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Si2 cuboctahedra, corners with six equivalent SiMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Fe2Si2 cuboctahedra, edges with two equivalent FeMg10Si2 cuboctahedra, edges with sixteen MgMg8Fe2Si2 cuboctahedra, faces with two equivalent FeMg10Si2 cuboctahedra, faces with two equivalent SiMg10Fe2 cuboctahedra, and faces with sixteen MgMg8Fe2Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHfMg6 by Materials Project

CaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with twenty-four MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent HfMg12 cuboctahedra, and faces with twelve MgCa2Hf2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.21–3.38 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.27 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.40 Å) Mg–Mg bond lengths. Both Mg–Hf bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Hf atoms to form distorted MgCa2Hf2Mg8 cuboctahedra that share corners with twelve MgCa2Hf2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgCa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.17 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(InSn)3 by Materials Project

U2(InSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six In and six Sn atoms to form UIn6Sn6 cuboctahedra that share corners with twelve equivalent UIn6Sn6 cuboctahedra, edges with twelve InU4In2Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with six equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with six SnU4In4Sn4 cuboctahedra. All U–In bond lengths are 3.32 Å. There are a spread of U–Sn bond distances ranging from 3.22–3.29 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent U, two equivalent In, and six Sn atoms to form InU4In2Sn6 cuboctahedra that share corners with twelve equivalent InU4In2Sn6 cuboctahedra, edges with four equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.24 Å. There are four shorter (3.27 Å) and two longer (3.30 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form InU4In4Sn4 cuboctahedra that share corners with four equivalent InU4In4Sn4 cuboctahedra, corners with eight equivalent SnU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with four equivalent SnU4In4Sn4 cuboctahedra, corners with eight equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In8 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with eight SnU4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent U and eight In atoms to form SnU4In8 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In8 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with sixteen InU4In2Sn6 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with four equivalent InU4In2Sn6 cuboctahedra, and faces with ten SnU4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCeMg6 by Materials Project

NaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Ce atoms to form NaCe2Mg10 cuboctahedra that share corners with six equivalent NaCe2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent CeNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.27–3.43 Å. Both Na–Ce bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Ce atoms to form distorted MgNa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ce2Mg8 cuboctahedra, edges with two equivalent CeNa2Mg10 cuboctahedra, edges with four equivalent NaCe2Mg10 cuboctahedra, edges with twelve MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.42 Å. There are one shorter (3.33 Å) and one longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ce2Mg8 cuboctahedra, edges with two equivalent CeNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, faces with six equivalent NaCe2Mg10 cuboctahedra, and faces with twelve MgNa2Ce2Mg8 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.37 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Ce atoms to form distorted MgNa2Ce2Mg8 cuboctahedra that share corners with four equivalent NaCe2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCe2Mg10 cuboctahedra, edges with four equivalent CeNa2Mg10 cuboctahedra, edges with twelve MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.34–3.39 Å. Both Mg–Ce bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaCe2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCe2Mg10 cuboctahedra, edges with sixteen MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with six equivalent CeNa2Mg10 cuboctahedra, and faces with twelve MgNa2Ce2Mg8 cuboctahedra. Ce is bonded to two equivalent Na and ten Mg atoms to form CeNa2Mg10 cuboctahedra that share corners with six equivalent CeNa2Mg10 cuboctahedra, corners with twelve MgNa2Ce2Mg8 cuboctahedra, edges with four equivalent NaCe2Mg10 cuboctahedra, edges with fourteen MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHfMg6 by Materials Project

NaMg6Hf crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent HfMg12 cuboctahedra, edges with twenty-four MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent HfMg12 cuboctahedra, and faces with twelve MgNa2Hf2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.19–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.27 Å. There are one shorter (3.21 Å) and one longer (3.23 Å) Mg–Hf bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with twelve equivalent MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.40 Å. Both Mg–Hf bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form distorted MgNa2Hf2Mg8 cuboctahedra that share corners with twelve MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.11 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Hf atoms to form MgNa2Hf2Mg8 cuboctahedra that share corners with twelve MgNa2Hf2Mg8 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with sixteen MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with fourteen MgNa2Hf2Mg8 cuboctahedra. Both Mg–Hf bond lengths are 3.13 Å. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Hf2Mg8 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Hf2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(SnPb)3 by Materials Project

U2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Pb and six Sn atoms to form USn6Pb6 cuboctahedra that share corners with twelve equivalent USn6Pb6 cuboctahedra, edges with twelve PbU4Sn6Pb2 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with six equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with six SnU4Sn4Pb4 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.37 Å) U–Pb bond lengths. There are a spread of U–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent U, two equivalent Pb, and six Sn atoms to form distorted PbU4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbU4Sn6Pb2 cuboctahedra, edges with four equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.35 Å. There are a spread of Pb–Sn bond distances ranging from 3.31–3.36 Å. In the second Pb site, Pb is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted PbU4Sn4Pb4 cuboctahedra that share corners with four equivalent PbU4Sn4Pb4 cuboctahedra, corners with eight equivalent SnU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.32 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with four equivalent SnU4Sn4Pb4 cuboctahedra, corners with eight equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Pb8 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with eight SnU4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å. In the second Sn site, Sn is bonded to four equivalent U and eight Pb atoms to form SnU4Pb8 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Pb8 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with sixteen PbU4Sn6Pb2 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with four equivalent PbU4Sn6Pb2 cuboctahedra, and faces with ten SnU4Sn4Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with eight YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.69 Å) and three longer (3.73 Å) La–La bond lengths. All La–Y bond lengths are 3.63 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with three equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.69 Å. All La–Y bond lengths are 3.67 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with fifteen YLa6Y6 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.69 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the third Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.67 Å. All Y–Y bond lengths are 3.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6NiSb by Materials Project

Mg6NiSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Sb atoms to form distorted MgMg8Ni2Sb2 cuboctahedra that share corners with four equivalent NiMg10Sb2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent NiMg10Sb2 cuboctahedra, edges with four equivalent SbMg10Ni2 cuboctahedra, edges with twelve MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.14 Å. There are one shorter (3.03 Å) and one longer (3.12 Å) Mg–Ni bond lengths. Both Mg–Sb bond lengths are 3.11 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ni atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent NiMg10Sb2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent NiMg10Sb2 cuboctahedra, edges with sixteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with six equivalent SbMg10Ni2 cuboctahedra, and faces with twelve MgMg8Ni2Sb2 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ni, and two equivalent Sb atoms to form distorted MgMg8Ni2Sb2 cuboctahedra that share corners with four equivalent SbMg10Ni2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent SbMg10Ni2 cuboctahedra, edges with four equivalent NiMg10Sb2 cuboctahedra, edges with twelve MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.16 Å. Both Mg–Ni bond lengths are 3.05 Å. There are one shorter (2.99 Å) and one longer (3.17 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent SbMg10Ni2 cuboctahedra, corners with fourteen MgMg8Ni2Sb2 cuboctahedra, edges with two equivalent SbMg10Ni2 cuboctahedra, edges with sixteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, faces with six equivalent NiMg10Sb2 cuboctahedra, and faces with twelve MgMg8Ni2Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.08 Å. Ni is bonded to ten Mg and two equivalent Sb atoms to form NiMg10Sb2 cuboctahedra that share corners with six equivalent NiMg10Sb2 cuboctahedra, corners with twelve MgMg8Ni2Sb2 cuboctahedra, edges with four equivalent SbMg10Ni2 cuboctahedra, edges with fourteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra. Both Ni–Sb bond lengths are 3.06 Å. Sb is bonded to ten Mg and two equivalent Ni atoms to form SbMg10Ni2 cuboctahedra that share corners with six equivalent SbMg10Ni2 cuboctahedra, corners with twelve MgMg8Ni2Sb2 cuboctahedra, edges with four equivalent NiMg10Sb2 cuboctahedra, edges with fourteen MgMg8Ni2Sb2 cuboctahedra, faces with two equivalent NiMg10Sb2 cuboctahedra, faces with two equivalent SbMg10Ni2 cuboctahedra, and faces with sixteen MgMg8Ni2Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(InSn)3 by Materials Project

Sm2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded to six In and six Sn atoms to form SmIn6Sn6 cuboctahedra that share corners with twelve equivalent SmIn6Sn6 cuboctahedra, edges with twelve InSm4In2Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with six equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with six SnSm4In4Sn4 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.37 Å) Sm–In bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Sm, two equivalent In, and six Sn atoms to form distorted InSm4In2Sn6 cuboctahedra that share corners with twelve equivalent InSm4In2Sn6 cuboctahedra, edges with four equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.33–3.35 Å. In the second In site, In is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted InSm4In4Sn4 cuboctahedra that share corners with four equivalent InSm4In4Sn4 cuboctahedra, corners with eight equivalent SnSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.34 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with four equivalent SnSm4In4Sn4 cuboctahedra, corners with eight equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In8 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with eight SnSm4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.34 Å. In the second Sn site, Sn is bonded to four equivalent Sm and eight In atoms to form SnSm4In8 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In8 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with sixteen InSm4In2Sn6 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with four equivalent InSm4In2Sn6 cuboctahedra, and faces with ten SnSm4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Ta10(N3O7)3 by Materials Project

Ba10Ta10(N3O7)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent N3- and ten O2- atoms to form BaN2O10 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. Both Ba–N bond lengths are 2.88 Å. There are a spread of Ba–O bond distances ranging from 2.89–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaNO5 octahedra. All Ba–N bond lengths are 2.92 Å. There are a spread of Ba–O bond distances ranging from 2.92–2.97 Å. In the third Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.92 Å. There are four shorter (2.93 Å) and four longer (2.94 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN2O10 cuboctahedra, faces with six BaN2O10 cuboctahedra, and faces with eight TaN2O4 octahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Ba–N bond lengths. There are six shorter (2.92 Å) and two longer (2.94 Å) Ba–O bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to four N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to four equivalent N3- and eight O2- atoms to form BaN4O8 cuboctahedra that share corners with twelve BaN4O8 cuboctahedra, faces with six BaN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. All Ba–N bond lengths are 2.93 Å. There are four shorter (2.92 Å) and four longer (2.93 Å) Ba–O bond lengths. There are five inequivalent Ta+4.90+ sites. In the first Ta+4.90+ site, Ta+4.90+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Ta–N bond length is 1.92 Å. There are four shorter (2.07 Å) and one longer (2.21 Å) Ta–O bond lengths. In the second Ta+4.90+ site, Ta+4.90+ is bonded to two N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.03 Å) and one longer (2.17 Å) Ta–N bond lengths. All Ta–O bond lengths are 2.07 Å. In the third Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. In the fourth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaNO5 octahedra and faces with eight BaN2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ta–N bond lengths are 2.07 Å. There are a spread of Ta–O bond distances ranging from 2.04–2.09 Å. In the fifth Ta+4.90+ site, Ta+4.90+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six TaN2O4 octahedra and faces with eight BaN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–N bond lengths are 2.07 Å. There are three shorter (2.07 Å) and one longer (2.08 Å) Ta–O bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Ta+4.90+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta+4.90+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta+4.90+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr19In8N7 by Materials Project

Sr19In8N7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr sites. In the first Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the third Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the fourth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the fifth Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the sixth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. There are one shorter (3.97 Å) and three longer (3.98 Å) Sr–In bond lengths. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the seventh Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the eighth Sr site, Sr is bonded in an L-shaped geometry to four In and two N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the ninth Sr site, Sr is bonded in an octahedral geometry to six N atoms. All Sr–N bond lengths are 2.74 Å. In the tenth Sr site, Sr is bonded in a linear geometry to four In and two N atoms. All Sr–In bond lengths are 3.98 Å. There are one shorter (2.51 Å) and one longer (2.63 Å) Sr–N bond lengths. In the eleventh Sr site, Sr is bonded in an L-shaped geometry to four In and two equivalent N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. In the twelfth Sr site, Sr is bonded in an L-shaped geometry to four In and two equivalent N atoms. All Sr–In bond lengths are 3.75 Å. Both Sr–N bond lengths are 2.60 Å. There are six inequivalent In sites. In the first In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. All In–In bond lengths are 3.20 Å. In the second In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (3.20 Å) and one longer (3.21 Å) In–In bond lengths. In the third In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both In–In bond lengths are 3.20 Å. In the fourth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. Both In–In bond lengths are 3.20 Å. In the fifth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. The In–In bond length is 3.20 Å. In the sixth In site, In is bonded to nine Sr and three In atoms to form InSr9In3 cuboctahedra that share corners with three InSr9In3 cuboctahedra, corners with six NSr6 octahedra, edges with three equivalent InSr9In3 cuboctahedra, faces with six InSr9In3 cuboctahedra, and faces with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 49°. The In–In bond length is 3.20 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with eight InSr9In3 cuboctahedra, corners with two NSr6 octahedra, edges with four NSr6 octahedra, and faces with four InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with six NSr6 octahedra and faces with eight InSr9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7FeCo7O24 by Materials Project

SrCa7FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are nine shorter (2.71 Å) and three longer (2.72 Å) Sr–O bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.71 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.71 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.69 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 1.93 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.87 Å) and three longer (1.89 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.88 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.93 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ca, one Fe, and one Co atom to form distorted OCa4FeCo octahedra that share corners with ten OSrCa3FeCo octahedra and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the third O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the fourth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with fourteen OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with sixteen OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3TiMn3O12 by Materials Project

SrCa3TiMn3O12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.77 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.74 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.91 Å) and four longer (1.93 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three Ca2+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, one Ti4+, and one Mn4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ca2+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ca2+, one Ti4+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaFe7CoO24 by Materials Project

Sr7CaFe7CoO24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.80 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.77 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.75 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the third O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with ten OSr4Fe2 octahedra and faces with six OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with sixteen OSr3CaFeCo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr3CaFeCo octahedra, edges with four OSr4Fe2 octahedra, and faces with five OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with fourteen OSr3CaFeCo octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with six OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7CaMn4(FeO6)4 by Materials Project

Sr7CaMn4(FeO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.77 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four MnO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.72–2.74 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.92 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MnO6 octahedra, a faceface with one CaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.97 Å) and three longer (1.98 Å) Fe–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, one Mn5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one Ca2+, and two Mn5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mn5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Cd by Materials Project

Mg14CeCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CdCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cd atoms to form distorted MgCe2Mg8Cd2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cd2 cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Mg–Ce bond lengths. There are one shorter (3.18 Å) and one longer (3.30 Å) Mg–Cd bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with four equivalent CdCe2Mg10 cuboctahedra, corners with ten MgCe2Mg8Cd2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Cd atom to form distorted MgCeMg10Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.26 Å. The Mg–Ce bond length is 3.22 Å. The Mg–Cd bond length is 3.19 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, faces with three equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, faces with three equivalent CeMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cd bond length is 3.18 Å. Ce is bonded to ten Mg and two equivalent Cd atoms to form CeMg10Cd2 cuboctahedra that share corners with six equivalent CeMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Ce–Cd bond lengths are 3.23 Å. Cd is bonded to ten Mg and two equivalent Ce atoms to form CdCe2Mg10 cuboctahedra that share corners with six equivalent CdCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14CuSi by Materials Project

Mg14CuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with sixteen MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.10 Å. Both Mg–Cu bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.14 Å. Both Mg–Si bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Si2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with sixteen MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are two shorter (3.09 Å) and four longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 3.09 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra. There are two shorter (3.12 Å) and four longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.09 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Cu, and one Si atom to form distorted MgMg10CuSi cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Cu2 cuboctahedra, a faceface with one CuMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.17 Å. The Mg–Cu bond length is 3.06 Å. The Mg–Si bond length is 3.10 Å. In the sixth Mg site, Mg is bonded to ten Mg, one Cu, and one Si atom to form distorted MgMg10CuSi cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgMg10Cu2 cuboctahedra, a faceface with one CuMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.14 Å. The Mg–Cu bond length is 3.06 Å. The Mg–Si bond length is 3.10 Å. In the seventh Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg10CuSi cuboctahedra, edges with eighteen MgMg10Cu2 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, faces with three equivalent SiMg12 cuboctahedra, and faces with fourteen MgMg10Cu2 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve MgMg10Si2 cuboctahedra, edges with eighteen MgMg10Cu2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgMg10Cu2 cuboctahedra. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with six equivalent SiMg12 cuboctahedra, corners with twelve MgMg10Cu2 cuboctahedra, edges with eighteen MgMg10Si2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Pr(FeO3)3 by Materials Project

Sr2Pr(FeO3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with three equivalent PrO12 cuboctahedra, corners with nine SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent PrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.11 Å. Pr is bonded to twelve O atoms to form distorted PrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six equivalent PrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.51–3.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Fe–O bond distances ranging from 1.95–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent PrO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is two shorter (1.96 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent PrO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Fe–O bond distances ranging from 1.96–1.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms. In the third O site, O is bonded in a 2-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Pr, and two Fe atoms. In the fifth O site, O is bonded to three equivalent Sr, one Pr, and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3PrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent Pr, and two Fe atoms.

36 MATERIALS SCIENCE↗