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DOE OSTI2020

Materials Data on Dy2(InSn)3 by Materials Project

Dy2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six In and six Sn atoms to form DyIn6Sn6 cuboctahedra that share corners with twelve equivalent DyIn6Sn6 cuboctahedra, edges with twelve InDy4In2Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with six equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with six SnDy4In4Sn4 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Dy–In bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.29–3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Dy, two equivalent In, and six Sn atoms to form distorted InDy4In2Sn6 cuboctahedra that share corners with twelve equivalent InDy4In2Sn6 cuboctahedra, edges with four equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.30 Å. There are two shorter (3.30 Å) and four longer (3.31 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted InDy4In4Sn4 cuboctahedra that share corners with four equivalent InDy4In4Sn4 cuboctahedra, corners with eight equivalent SnDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 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 Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with four equivalent SnDy4In4Sn4 cuboctahedra, corners with eight equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In8 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with eight SnDy4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent Dy and eight In atoms to form SnDy4In8 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In8 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with sixteen InDy4In2Sn6 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with four equivalent InDy4In2Sn6 cuboctahedra, and faces with ten SnDy4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Nb by Materials Project

NaMg6Nb is beta Cu3Ti-derived structured and 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 NbMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent NbMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.14–3.32 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are four shorter (3.16 Å) and four longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Nb bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.36 Å. Both Mg–Nb bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Nb atoms to form distorted MgNa2Mg8Nb2 cuboctahedra that share corners with twelve MgNa2Mg8Nb2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent NbMg12 cuboctahedra, edges with sixteen MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Nb2 cuboctahedra. Both Mg–Nb bond lengths are 3.07 Å. Nb is bonded to twelve Mg atoms to form NbMg12 cuboctahedra that share corners with four equivalent NbMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Nb2 cuboctahedra, faces with two equivalent NbMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Nb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Si2Ni3 by Materials Project

Fe3Ni3Si2 is alpha La-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Fe, six Ni, and four equivalent Si atoms to form FeFe2Si4Ni6 cuboctahedra that share corners with twelve equivalent FeFe2Si4Ni6 cuboctahedra, edges with four equivalent FeFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, edges with twelve NiFe4Si4Ni4 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. There are a spread of Fe–Ni bond distances ranging from 2.49–2.54 Å. All Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form FeFe4Si4Ni4 cuboctahedra that share corners with four equivalent FeFe4Si4Ni4 cuboctahedra, corners with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. All Fe–Ni bond lengths are 2.51 Å. All Fe–Si bond lengths are 2.54 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form NiFe4Si4Ni4 cuboctahedra that share corners with four equivalent NiFe4Si4Ni4 cuboctahedra, corners with eight equivalent FeFe4Si4Ni4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe8Si4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six FeFe2Si4Ni6 cuboctahedra, and faces with eight NiFe4Si4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Si bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to eight Fe and four equivalent Si atoms to form NiFe8Si4 cuboctahedra that share corners with twelve NiFe8Si4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe8Si4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. All Ni–Si bond lengths are 2.48 Å. In the third Ni site, Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form NiFe4Si4Ni4 cuboctahedra that share corners with twelve NiFe8Si4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, edges with sixteen FeFe2Si4Ni6 cuboctahedra, faces with four equivalent FeFe2Si4Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, and faces with ten NiFe4Si4Ni4 cuboctahedra. All Ni–Si bond lengths are 2.46 Å. Si is bonded to six Fe and six Ni atoms to form SiFe6Ni6 cuboctahedra that share corners with twelve equivalent SiFe6Ni6 cuboctahedra, edges with twelve FeFe2Si4Ni6 cuboctahedra, edges with twelve NiFe4Si4Ni4 cuboctahedra, faces with six FeFe2Si4Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with six equivalent SiFe6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Fe31(CoC2)3 by Materials Project

Sm4Fe31(CoC2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.10–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the second Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.11–3.36 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.14–3.37 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. In the fourth Sm site, Sm is bonded in a distorted trigonal planar geometry to four Fe and three C atoms. There are a spread of Sm–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (2.50 Å) and two longer (2.51 Å) Sm–C bond lengths. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.75 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to one Sm, twelve Fe, and one Co atom. There are a spread of Fe–Fe bond distances ranging from 2.66–2.75 Å. The Fe–Co bond length is 2.65 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Sm, eleven Fe, and two Co atoms. There are a spread of Fe–Fe bond distances ranging from 2.66–2.73 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Fe–Co bond lengths. In the fifth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe8Co2 cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. The Fe–Co bond length is 2.47 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two Co atoms to form distorted FeSm2Fe8Co2 cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. Both Fe–Co bond lengths are 2.47 Å. In the eighth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe4 octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. The Fe–Co bond length is 2.47 Å. In the ninth Fe site, Fe is bonded to two Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe9Co cuboctahedra, and faces with four CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.45 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two Sm, nine Fe, and one Co atom to form distorted FeSm2Fe9Co cuboctahedra that share corners with four FeSm2Fe9Co cuboctahedra, corners with two CSm2Fe3Co octahedra, faces with four FeSm2Fe8Co2 cuboctahedra, and faces with four CSm2Fe3Co octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. The Fe–Co bond length is 2.47 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fourteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.88 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–C bond length is 1.89 Å. In the twenty-third Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.91 Å. In the twenty-seventh Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the twenty-eighth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.90 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. In the thirty-first Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the second Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.88 Å. In the third Co site, Co is bonded in a single-bond geometry to three Fe and one C atom. The Co–C bond length is 1.87 Å. There are six inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the second C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe8Co2 cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe9Co cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with two FeSm2Fe8Co2 cuboctahedra, corners with four CSm2Fe3Co octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°. In the sixth C site, C is bonded to two Sm, three Fe, and one Co atom to form CSm2Fe3Co octahedra that share corners with two FeSm2Fe10 cuboctahedra, corners with four CSm2Fe4 octahedra, and faces with four FeSm2Fe9Co cuboctahedra. The corner-sharing octahedra tilt angles range from 60–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SnAu12 by Materials Project

Au12In3Sn is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.10 Å. Both Au–In bond lengths are 2.94 Å. Both Au–Sn bond lengths are 3.05 Å. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1- and four In3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.06 Å. There are two shorter (2.93 Å) and two longer (3.04 Å) Au–In bond lengths. In the third Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, three In3+, and one Sn3+ atom. There are a spread of Au–Au bond distances ranging from 2.99–3.06 Å. There are one shorter (2.91 Å) and two longer (3.04 Å) Au–In bond lengths. The Au–Sn bond length is 2.97 Å. In the fourth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.03 Å. There are a spread of Au–In bond distances ranging from 2.99–3.06 Å. In the fifth Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent SnAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with six AuIn2Sn2Au8 cuboctahedra, edges with six InAu12 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.99 Å) and two longer (3.02 Å) Au–Au bond lengths. Both Au–In bond lengths are 2.99 Å. Both Au–Sn bond lengths are 3.07 Å. In the sixth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.90 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.99–3.07 Å. In the seventh Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. The Au–Au bond length is 2.94 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Au–In bond lengths. Both Au–Sn bond lengths are 3.00 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent SnAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn2Sn2Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. In the second In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. Sn3+ is bonded to twelve Au1- atoms to form SnAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuIn2Sn2Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four equivalent InAu12 cuboctahedra, and faces with eight AuIn2Sn2Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(Ni4Pt)3 by Materials Project

Al(PtNi4)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight PtNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with five PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra. There are a spread of Pt–Ni bond distances ranging from 2.56–2.59 Å. In the second Pt site, Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with twelve PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with six PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra. All Pt–Ni bond lengths are 2.56 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Pt2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to four equivalent Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with four equivalent PtNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Pt2 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with twelve NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Pt, eight Ni, and two equivalent Al atoms to form NiAl2Ni8Pt2 cuboctahedra that share corners with twelve NiAl2Ni8Pt2 cuboctahedra, edges with four equivalent PtNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent PtNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.53 Å. In the fifth Ni site, Ni is bonded to four Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve NiAl2Ni8Pt2 cuboctahedra, edges with eight PtNi12 cuboctahedra, edges with sixteen NiNi8Pt4 cuboctahedra, faces with four PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with two equivalent PtNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Cr by Materials Project

Mg6CeCr 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 Ce, and two equivalent Cr atoms to form MgCe2Mg8Cr2 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with four equivalent CrCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.37 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cr atoms to form distorted MgCe2Mg8Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–Cr bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with six equivalent CrCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Cr2 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Cr bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Cr atoms to form CeMg10Cr2 cuboctahedra that share corners with four equivalent CrCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Cr2 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. Both Ce–Cr bond lengths are 3.14 Å. Cr is bonded to ten Mg and two equivalent Ce atoms to form CrCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with six equivalent CrCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Rh5 by Materials Project

V3Rh5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to ten Rh atoms to form distorted VRh10 cuboctahedra that share corners with six equivalent VRh10 cuboctahedra, corners with twelve RhV4Rh8 cuboctahedra, edges with six VRh10 cuboctahedra, edges with twelve RhV4Rh8 cuboctahedra, faces with eight VV2Rh10 cuboctahedra, and faces with eight RhV4Rh8 cuboctahedra. There are a spread of V–Rh bond distances ranging from 2.64–2.72 Å. In the second V site, V is bonded to two equivalent V and ten Rh atoms to form distorted VV2Rh10 cuboctahedra that share corners with eight RhV6Rh6 cuboctahedra, corners with ten VV2Rh10 cuboctahedra, edges with two equivalent VV2Rh8 cuboctahedra, edges with sixteen RhV4Rh8 cuboctahedra, faces with ten VRh10 cuboctahedra, and faces with ten RhV4Rh8 cuboctahedra. Both V–V bond lengths are 2.72 Å. There are a spread of V–Rh bond distances ranging from 2.65–2.77 Å. In the third V site, V is bonded to two equivalent V and eight Rh atoms to form distorted VV2Rh8 cuboctahedra that share corners with eight RhV6Rh6 cuboctahedra, corners with ten VV2Rh10 cuboctahedra, edges with eight VRh10 cuboctahedra, edges with ten RhV6Rh6 cuboctahedra, faces with four VRh10 cuboctahedra, and faces with twelve RhV4Rh8 cuboctahedra. There are a spread of V–Rh bond distances ranging from 2.65–2.74 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded to four V and eight Rh atoms to form distorted RhV4Rh8 cuboctahedra that share corners with four equivalent VRh10 cuboctahedra, corners with fourteen RhV6Rh6 cuboctahedra, edges with six VRh10 cuboctahedra, edges with twelve RhV6Rh6 cuboctahedra, faces with ten VRh10 cuboctahedra, and faces with ten RhV4Rh8 cuboctahedra. There are six shorter (2.66 Å) and two longer (2.75 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.71–2.74 Å. In the third Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. Both Rh–V bond lengths are 2.64 Å. Both Rh–Rh bond lengths are 2.74 Å. In the fourth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with four VRh10 cuboctahedra, corners with fourteen RhV4Rh8 cuboctahedra, edges with eight RhV4Rh8 cuboctahedra, edges with nine VRh10 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. Both Rh–V bond lengths are 2.65 Å. There are two shorter (2.72 Å) and two longer (2.74 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with four VRh10 cuboctahedra, corners with fourteen RhV4Rh8 cuboctahedra, edges with eight RhV4Rh8 cuboctahedra, edges with nine VRh10 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. In the sixth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaEu2Ti3(CuO7)2 by Materials Project

Eu2CaBa2Cu2Ti3O14 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one EuO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.58–2.94 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, corners with four equivalent EuO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.69–2.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.88–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent CaO12 cuboctahedra, and faces with four equivalent EuO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ti–O bond distances ranging from 1.86–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.34 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.36 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+, two equivalent Eu3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Zr by Materials Project

NaMg6Zr 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 ZrMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.20–3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.26 Å. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.16 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg6Ga by Materials Project

Mg6YGa is beta-derived structured and 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 Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.38 Å. There are one shorter (3.20 Å) and one longer (3.37 Å) Mg–Y bond lengths. Both Mg–Ga bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YMg10Ga2 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent YMg10Ga2 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with six equivalent GaY2Mg10 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.14 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.30 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Y, and two equivalent Ga atoms to form distorted MgY2Mg8Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with twelve MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.40 Å. Both Mg–Y bond lengths are 3.20 Å. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent GaY2Mg10 cuboctahedra, corners with fourteen MgY2Mg8Ga2 cuboctahedra, edges with two equivalent GaY2Mg10 cuboctahedra, edges with sixteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, faces with six equivalent YMg10Ga2 cuboctahedra, and faces with twelve MgY2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Ga atoms to form distorted YMg10Ga2 cuboctahedra that share corners with six equivalent YMg10Ga2 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent GaY2Mg10 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra. Both Y–Ga bond lengths are 3.05 Å. Ga is bonded to ten Mg and two equivalent Y atoms to form distorted GaY2Mg10 cuboctahedra that share corners with six equivalent GaY2Mg10 cuboctahedra, corners with twelve MgY2Mg8Ga2 cuboctahedra, edges with four equivalent YMg10Ga2 cuboctahedra, edges with fourteen MgY2Mg8Ga2 cuboctahedra, faces with two equivalent YMg10Ga2 cuboctahedra, faces with two equivalent GaY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(PdRh)3 by Materials Project

U2(RhPd)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Rh and six Pd atoms to form UPd6Rh6 cuboctahedra that share corners with twelve equivalent UPd6Rh6 cuboctahedra, edges with twelve RhU4Pd6Rh2 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with six equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with six PdU4Pd4Rh4 cuboctahedra. All U–Rh bond lengths are 2.84 Å. There are a spread of U–Pd bond distances ranging from 2.88–2.97 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U, two equivalent Rh, and six Pd atoms to form distorted RhU4Pd6Rh2 cuboctahedra that share corners with twelve equivalent RhU4Pd6Rh2 cuboctahedra, edges with four equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with twelve PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. Both Rh–Rh bond lengths are 2.92 Å. There are four shorter (2.88 Å) and two longer (2.92 Å) Rh–Pd bond lengths. In the second Rh site, Rh is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted RhU4Pd4Rh4 cuboctahedra that share corners with four equivalent RhU4Pd4Rh4 cuboctahedra, corners with eight equivalent PdU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Pd4Rh4 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. All Rh–Pd bond lengths are 2.84 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form distorted PdU4Pd4Rh4 cuboctahedra that share corners with four equivalent PdU4Pd4Rh4 cuboctahedra, corners with eight equivalent RhU4Pd4Rh4 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Rh8 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six RhU4Pd6Rh2 cuboctahedra, and faces with eight PdU4Pd4Rh4 cuboctahedra. All Pd–Pd bond lengths are 2.84 Å. In the second Pd site, Pd is bonded to four equivalent U and eight Rh atoms to form PdU4Rh8 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with eight equivalent RhU4Pd6Rh2 cuboctahedra, edges with eight equivalent PdU4Pd4Rh4 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with six PdU4Rh8 cuboctahedra, and faces with eight RhU4Pd6Rh2 cuboctahedra. In the third Pd site, Pd is bonded to four equivalent U, four equivalent Rh, and four equivalent Pd atoms to form PdU4Pd4Rh4 cuboctahedra that share corners with twelve PdU4Rh8 cuboctahedra, edges with eight equivalent UPd6Rh6 cuboctahedra, edges with sixteen RhU4Pd6Rh2 cuboctahedra, faces with four equivalent UPd6Rh6 cuboctahedra, faces with four equivalent RhU4Pd6Rh2 cuboctahedra, and faces with ten PdU4Pd4Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(InSn)3 by Materials Project

Y2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Sn atoms to form YIn6Sn6 cuboctahedra that share corners with twelve equivalent YIn6Sn6 cuboctahedra, edges with twelve InY4In2Sn6 cuboctahedra, edges with twelve SnY4In4Sn4 cuboctahedra, faces with six equivalent YIn6Sn6 cuboctahedra, faces with six InY4In2Sn6 cuboctahedra, and faces with six SnY4In4Sn4 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.33 Å) Y–In bond lengths. There are a spread of Y–Sn bond distances ranging from 3.30–3.33 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Sn atoms to form distorted InY4In2Sn6 cuboctahedra that share corners with twelve equivalent InY4In2Sn6 cuboctahedra, edges with four equivalent InY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with twelve SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In4Sn4 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.31 Å. There are a spread of In–Sn bond distances ranging from 3.31–3.33 Å. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted InY4In4Sn4 cuboctahedra that share corners with four equivalent InY4In4Sn4 cuboctahedra, corners with eight equivalent SnY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In4Sn4 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.32 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted SnY4In4Sn4 cuboctahedra that share corners with four equivalent SnY4In4Sn4 cuboctahedra, corners with eight equivalent InY4In4Sn4 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In8 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six InY4In2Sn6 cuboctahedra, and faces with eight SnY4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight In atoms to form SnY4In8 cuboctahedra that share corners with twelve SnY4In8 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with eight equivalent InY4In2Sn6 cuboctahedra, edges with eight equivalent SnY4In4Sn4 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with six SnY4In8 cuboctahedra, and faces with eight InY4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Y, four equivalent In, and four equivalent Sn atoms to form distorted SnY4In4Sn4 cuboctahedra that share corners with twelve SnY4In8 cuboctahedra, edges with eight equivalent YIn6Sn6 cuboctahedra, edges with sixteen InY4In2Sn6 cuboctahedra, faces with four equivalent YIn6Sn6 cuboctahedra, faces with four equivalent InY4In2Sn6 cuboctahedra, and faces with ten SnY4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Ga by Materials Project

Mg6CeGa 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 Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with four equivalent GaCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. There are one shorter (3.26 Å) and one longer (3.28 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.31 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–Ga bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with six equivalent GaCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Ce bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Ga2 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Ga atoms to form CeMg10Ga2 cuboctahedra that share corners with four equivalent GaCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Ga2 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. Both Ce–Ga bond lengths are 3.21 Å. Ga is bonded to ten Mg and two equivalent Ce atoms to form GaCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with six equivalent GaCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi6Mo by Materials Project

NbMoNi6 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.53–2.63 Å. Mo is bonded to twelve Ni atoms to form MoNi12 cuboctahedra that share corners with two equivalent MoNi12 cuboctahedra, corners with sixteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Mo–Ni bond distances ranging from 2.53–2.60 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb2Ni8Mo2 cuboctahedra, edges with eighteen NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with four equivalent MoNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are two shorter (2.55 Å) and six longer (2.59 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with eight equivalent MoNi12 cuboctahedra, corners with ten NiNb2Ni8Mo2 cuboctahedra, edges with eighteen NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–2.69 Å. In the third Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent MoNi12 cuboctahedra, corners with fourteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent MoNi12 cuboctahedra, edges with four equivalent NbNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiNb2Ni8Mo2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.58 Å. In the fourth Ni site, Ni is bonded to two equivalent Nb, two equivalent Mo, and eight Ni atoms to form distorted NiNb2Ni8Mo2 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb2Ni8Mo2 cuboctahedra, edges with two equivalent NbNi12 cuboctahedra, edges with four equivalent MoNi12 cuboctahedra, edges with twelve NiNb2Ni8Mo2 cuboctahedra, faces with two equivalent NbNi12 cuboctahedra, faces with two equivalent MoNi12 cuboctahedra, and faces with sixteen NiNb2Ni8Mo2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.59 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Fe15 by Materials Project

Sm2Fe15Ga2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to seventeen Fe and two equivalent Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.41 Å. Both Sm–Ga bond lengths are 3.14 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to fifteen Fe and four equivalent Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.36 Å. There are two shorter (3.20 Å) and two longer (3.26 Å) Sm–Ga bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. Both Fe–Ga bond lengths are 2.68 Å. In the third Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm2Ga2Fe8 cuboctahedra, faces with three equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. The Fe–Ga bond length is 2.66 Å. In the fourth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with three equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. The Fe–Ga bond length is 2.59 Å. In the fifth Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty-two FeSm2GaFe9 cuboctahedra, edges with five FeSm2GaFe9 cuboctahedra, faces with four equivalent GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. There are one shorter (2.59 Å) and one longer (2.64 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with four equivalent GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–Ga bond length is 2.50 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. Both Fe–Ga bond lengths are 2.48 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-three FeSm2GaFe9 cuboctahedra, edges with four equivalent GaSm3Fe9 cuboctahedra, edges with six FeSm2Ga2Fe8 cuboctahedra, faces with four equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with five equivalent GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with nine FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. The Fe–Ga bond length is 2.55 Å. In the tenth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Ga atoms to form distorted FeSm3Ga2Fe7 cuboctahedra that share corners with six equivalent GaSm3Fe9 cuboctahedra, corners with seventeen FeSm2GaFe9 cuboctahedra, edges with ten FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. Both Fe–Ga bond lengths are 2.54 Å. Ga is bonded to three Sm and nine Fe atoms to form GaSm3Fe9 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(TlIn)3 by Materials Project

Pr2(TlIn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr is bonded to six Tl and six In atoms to form PrTl6In6 cuboctahedra that share corners with twelve equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, edges with twelve InPr4Tl6In2 cuboctahedra, faces with six equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with six InPr4Tl6In2 cuboctahedra. There are a spread of Pr–Tl bond distances ranging from 3.38–3.40 Å. There are two shorter (3.39 Å) and four longer (3.42 Å) Pr–In bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with four equivalent TlPr4Tl4In4 cuboctahedra, corners with eight equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4In8 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six InPr4Tl6In2 cuboctahedra, and faces with eight TlPr4Tl4In4 cuboctahedra. All Tl–Tl bond lengths are 3.42 Å. All Tl–In bond lengths are 3.40 Å. In the second Tl site, Tl is bonded to four equivalent Pr and eight In atoms to form TlPr4In8 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4In8 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.42 Å) Tl–In bond lengths. In the third Tl site, Tl is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted TlPr4Tl4In4 cuboctahedra that share corners with twelve TlPr4In8 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with sixteen InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with four equivalent InPr4Tl6In2 cuboctahedra, and faces with ten TlPr4Tl4In4 cuboctahedra. All Tl–In bond lengths are 3.41 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr, six Tl, and two equivalent In atoms to form distorted InPr4Tl6In2 cuboctahedra that share corners with twelve equivalent InPr4Tl6In2 cuboctahedra, edges with four equivalent InPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with twelve TlPr4Tl4In4 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra. Both In–In bond lengths are 3.36 Å. In the second In site, In is bonded to four equivalent Pr, four equivalent Tl, and four equivalent In atoms to form distorted InPr4Tl4In4 cuboctahedra that share corners with four equivalent InPr4Tl4In4 cuboctahedra, corners with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent PrTl6In6 cuboctahedra, edges with eight equivalent TlPr4Tl4In4 cuboctahedra, edges with eight equivalent InPr4Tl6In2 cuboctahedra, faces with four equivalent PrTl6In6 cuboctahedra, faces with six TlPr4Tl4In4 cuboctahedra, and faces with eight InPr4Tl6In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(InSn)3 by Materials Project

La2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded to six In and six Sn atoms to form LaIn6Sn6 cuboctahedra that share corners with twelve equivalent LaIn6Sn6 cuboctahedra, edges with twelve InLa4In2Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with six equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with six SnLa4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.42 Å) La–In bond lengths. There are four shorter (3.36 Å) and two longer (3.42 Å) La–Sn bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent La, two equivalent In, and six Sn atoms to form distorted InLa4In2Sn6 cuboctahedra that share corners with twelve equivalent InLa4In2Sn6 cuboctahedra, edges with four equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with twelve SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.38 Å. There are two shorter (3.38 Å) and four longer (3.40 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted InLa4In4Sn4 cuboctahedra that share corners with four equivalent InLa4In4Sn4 cuboctahedra, corners with eight equivalent SnLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In4Sn4 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with four equivalent SnLa4In4Sn4 cuboctahedra, corners with eight equivalent InLa4In4Sn4 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In8 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six InLa4In2Sn6 cuboctahedra, and faces with eight SnLa4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent La and eight In atoms to form SnLa4In8 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with eight equivalent InLa4In2Sn6 cuboctahedra, edges with eight equivalent SnLa4In4Sn4 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with six SnLa4In8 cuboctahedra, and faces with eight InLa4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent La, four equivalent In, and four equivalent Sn atoms to form distorted SnLa4In4Sn4 cuboctahedra that share corners with twelve SnLa4In8 cuboctahedra, edges with eight equivalent LaIn6Sn6 cuboctahedra, edges with sixteen InLa4In2Sn6 cuboctahedra, faces with four equivalent LaIn6Sn6 cuboctahedra, faces with four equivalent InLa4In2Sn6 cuboctahedra, and faces with ten SnLa4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗