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DOE OSTI2020

Materials Data on SrCeMg6 by Materials Project

SrMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.35–3.54 Å. Both Sr–Ce bond lengths are 3.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.34–3.44 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeSr2Mg10 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent SrCe2Mg10 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeSr2Mg10 cuboctahedra. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd 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 ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with eight equivalent CdMg8Cd4 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. Both Mg–Cd bond lengths are 3.09 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with six MgMg6Cd6 cuboctahedra, edges with twelve CdMg8Cd4 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg10Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.20 Å. All Mg–Cd bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to six Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eighteen MgMg10Cd2 cuboctahedra, edges with four equivalent CdMg8Cd4 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with ten MgMg10Cd2 cuboctahedra, and faces with ten CdMg8Cd4 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. All Mg–Cd bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg10Cd2 cuboctahedra, faces with four CdMg8Cd4 cuboctahedra, and faces with sixteen MgMg10Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. There are two shorter (3.15 Å) and two longer (3.17 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg8Cd4 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg10Cd2 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.21 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg10Cd2 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co by Materials Project

Ta2Co crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Co atoms to form TaTa6Co6 cuboctahedra that share corners with eighteen equivalent CoTa9Co3 cuboctahedra, edges with eighteen TaTa6Co6 cuboctahedra, faces with six equivalent CoTa9Co3 cuboctahedra, and faces with fourteen TaTa6Co6 cuboctahedra. All Ta–Ta bond lengths are 2.84 Å. All Ta–Co bond lengths are 2.87 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. There are four shorter (2.81 Å) and two longer (2.99 Å) Ta–Ta bond lengths. All Ta–Co bond lengths are 2.77 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. All Ta–Co bond lengths are 2.77 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. There are four shorter (2.81 Å) and two longer (2.99 Å) Ta–Ta bond lengths. All Ta–Co bond lengths are 2.77 Å. In the fifth Ta site, Ta is bonded to eight Ta and four equivalent Co atoms to form distorted TaTa8Co4 cuboctahedra that share corners with twelve TaTa8Co4 cuboctahedra, edges with eight equivalent CoTa9Co3 cuboctahedra, edges with sixteen TaTa6Co6 cuboctahedra, faces with eight equivalent CoTa9Co3 cuboctahedra, and faces with ten TaTa6Co6 cuboctahedra. There are two shorter (2.81 Å) and one longer (2.99 Å) Ta–Ta bond lengths. All Ta–Co bond lengths are 2.77 Å. Co is bonded to nine Ta and three equivalent Co atoms to form distorted CoTa9Co3 cuboctahedra that share corners with nine equivalent TaTa6Co6 cuboctahedra, corners with nine equivalent CoTa9Co3 cuboctahedra, edges with six equivalent CoTa9Co3 cuboctahedra, edges with twelve TaTa8Co4 cuboctahedra, faces with five equivalent CoTa9Co3 cuboctahedra, and faces with fifteen TaTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni12C by Materials Project

Ni12Al4C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a single-bond geometry to four equivalent Ni, four equivalent Al, and one C atom. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.60 Å. The Ni–C bond length is 1.85 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with thirteen NiAl4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.54 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.60 Å. In the third Ni site, Ni is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Ni–Al bond lengths are 2.67 Å. Both Ni–C bond lengths are 1.84 Å. In the fourth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with eight NiAl4Ni8 cuboctahedra, corners with two equivalent CNi6 octahedra, edges with eight NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with eleven NiAl4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. All Ni–Ni bond lengths are 2.60 Å. There are two shorter (2.46 Å) and two longer (2.53 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. All Ni–Al bond lengths are 2.51 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twelve NiAl4Ni8 cuboctahedra, faces with four equivalent NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with four equivalent CNi6 octahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. C is bonded to six Ni atoms to form CNi6 octahedra that share corners with eight equivalent NiAl4Ni8 cuboctahedra, corners with four equivalent CNi6 octahedra, and faces with eight equivalent AlNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3UFe2O9 by Materials Project

Ba3UFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm 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 twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.14 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.09 Å) and two longer (2.10 Å) U–O bond lengths. There are three inequivalent Fe3+ sites. In the first 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 UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.06 Å) and four longer (2.09 Å) Fe–O bond lengths. 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 UO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.09 Å) and two longer (2.15 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(CrFe)2 by Materials Project

ZrTi(CrFe)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Zr, one Ti, five Cr, and seven Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. The Zr–Ti bond length is 2.94 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, seven Cr, and five Fe atoms. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.92 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, seven Cr, and five Fe atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.91 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, five Cr, and seven Fe atoms. There are a spread of Ti–Cr bond distances ranging from 2.73–2.90 Å. There are a spread of Ti–Fe bond distances ranging from 2.76–2.88 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Fe atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr2Fe4 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Fe bond distances ranging from 2.40–2.42 Å. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Fe4 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are three shorter (2.51 Å) and one longer (2.53 Å) Cr–Fe bond lengths. In the third Cr site, Cr is bonded to three Zr, three Ti, four Cr, and two equivalent Fe atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with eight CrTi6Cr2Fe4 cuboctahedra, corners with ten FeZr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, faces with eight FeZr3Ti3Cr6 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr, three Ti, and six Cr atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with four CrTi6Cr2Fe4 cuboctahedra, corners with fourteen FeZr3Ti3Cr6 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with fourteen CrTi6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with eight FeZr3Ti3Cr6 cuboctahedra, corners with ten CrTi6Cr2Fe4 cuboctahedra, edges with two equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with ten FeZr3Ti3Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. In the third Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four equivalent Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with six FeZr3Ti3Cr6 cuboctahedra, corners with twelve CrTi6Cr2Fe4 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with eight equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.32–3.49 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.15–3.55 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe10Mg2 cuboctahedra, faces with five equivalent MgCe10Mg2 cuboctahedra, and faces with fifteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.24–3.57 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 2.89–3.54 Å. In the fourth Ce site, Ce is bonded to one Mg and eleven Ce atoms to form distorted CeCe11Mg cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.43 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. There are three shorter (3.11 Å) and three longer (3.14 Å) Mg–Ti bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg3Ti9 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with eight TiMg3Ti9 cuboctahedra, and faces with twelve MgMg9Ti3 cuboctahedra. There are six shorter (2.99 Å) and three longer (3.19 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.08 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form distorted MgMg9Ti3 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Ti bond lengths are 3.06 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with seven MgMg6Ti6 cuboctahedra, and faces with thirteen TiMg3Ti9 cuboctahedra. There are three shorter (2.78 Å) and six longer (2.99 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with six equivalent TiMg3Ti9 cuboctahedra, corners with twelve MgMg6Ti6 cuboctahedra, edges with six equivalent MgMg9Ti3 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg3Ti9 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å. In the third Ti site, Ti is bonded to six Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent MgMg9Ti3 cuboctahedra, corners with twelve TiMg3Ti9 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with seven TiMg3Ti9 cuboctahedra, and faces with thirteen MgMg6Ti6 cuboctahedra. All Ti–Ti bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CeY3Cu4(RuO10)2 by Materials Project

Sr4CeY3Cu4(RuO10)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.13 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.74–2.93 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–3.16 Å. Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.49 Å) Ce–O bond lengths. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.62 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.47 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.62 Å) Y–O bond lengths. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is five shorter (1.93 Å) and one longer (1.98 Å) Ru–O bond length. In the second Ru6+ site, Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ru–O bond distances ranging from 1.92–2.00 Å. There are four 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 RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.14 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 RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.27 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.17 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.29 Å) Cu–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with two equivalent OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuRu octahedra. The corner-sharing octahedral tilt angles are 6°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded to four equivalent Sr2+, one Ru6+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuRu octahedra. The corner-sharing octahedral tilt angles are 11°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ru6+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to two equivalent Ce3+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCe2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, edges with two OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–70°. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ru6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5B4Rh15 by Materials Project

Y5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.90–2.99 Å. In the second Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.96–2.98 Å. In the third Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.96 Å) and four longer (2.98 Å) Y–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Y and one B atom. The Rh–B bond length is 2.05 Å. In the second Rh site, Rh is bonded to four equivalent Y and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.10 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.12 Å. In the sixth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg by Materials Project

LiMg crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgLi6Mg6 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are three shorter (3.07 Å) and six longer (3.15 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.09 Å. In the second Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with eight MgLi6Mg6 cuboctahedra, and faces with twelve LiLi9Mg3 cuboctahedra. All Li–Li bond lengths are 3.15 Å. All Li–Mg bond lengths are 3.06 Å. In the third Li site, Li is bonded to six equivalent Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi6Mg6 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgLi6Mg6 cuboctahedra. All Li–Li bond lengths are 3.15 Å. There are three shorter (3.05 Å) and three longer (3.09 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgLi6Mg6 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent MgLi3Mg9 cuboctahedra, corners with twelve LiLi9Mg3 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with eight LiLi9Mg3 cuboctahedra, and faces with twelve MgLi3Mg9 cuboctahedra. There are three shorter (3.12 Å) and six longer (3.15 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiLi9Mg3 cuboctahedra, corners with twelve MgLi6Mg6 cuboctahedra, edges with six equivalent LiLi6Mg6 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgLi6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CrFe33 by Materials Project

Sm4CrFe33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 9-coordinate geometry to one Cr and eighteen Fe atoms. The Sm–Cr bond length is 3.15 Å. There are a spread of Sm–Fe bond distances ranging from 3.02–3.30 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.28 Å. In the third Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.02–3.29 Å. Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.30–2.76 Å. There are twenty-one inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.77 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.76 Å. In the seventh Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the eighth Fe site, Fe is bonded to two Sm and ten Fe atoms to form a mixture of face, edge, and corner-sharing FeSm2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the ninth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeSm2CrFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. In the tenth Fe site, Fe is bonded to two Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with fourteen FeSm3CrFe8 cuboctahedra, edges with six FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the eleventh Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.65 Å. In the twelfth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the thirteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3Fe9 cuboctahedra, and faces with ten FeSm3CrFe8 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.64 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3CrFe8 cuboctahedra. In the sixteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Fe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the seventeenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with fifteen FeSm3CrFe8 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3Fe9 cuboctahedra. The Fe–Fe bond length is 2.65 Å. In the eighteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form FeSm3CrFe8 cuboctahedra that share corners with fifteen FeSm3Fe9 cuboctahedra, edges with eight FeSm3CrFe8 cuboctahedra, and faces with ten FeSm3CrFe8 cuboctahedra. In the nineteenth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. In the twentieth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. In the twenty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Sm, one Cr, and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCd by Materials Project

MgCd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. There are three shorter (3.15 Å) and three longer (3.16 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with eight CdMg3Cd9 cuboctahedra, and faces with twelve MgMg9Cd3 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Cd bond lengths are 3.16 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with seven MgMg6Cd6 cuboctahedra, and faces with thirteen CdMg3Cd9 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent CdMg3Cd9 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdMg3Cd9 cuboctahedra, faces with eight MgMg6Cd6 cuboctahedra, and faces with twelve CdMg3Cd9 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg9Cd3 cuboctahedra, corners with twelve CdMg3Cd9 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg6Cd6 cuboctahedra, faces with seven CdMg3Cd9 cuboctahedra, and faces with thirteen MgMg6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with six equivalent YY2Mg10 cuboctahedra, edges with twelve MgY3Mg9 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.49 Å. Both Mg–Y bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with two equivalent YY2Mg10 cuboctahedra, edges with sixteen MgY2Mg10 cuboctahedra, faces with five equivalent YY2Mg10 cuboctahedra, and faces with fifteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.31 Å. There are two shorter (3.36 Å) and one longer (3.38 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. Both Mg–Y bond lengths are 3.36 Å. In the fourth Mg site, Mg is bonded to eleven Mg and one Y atom to form MgYMg11 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are two shorter (3.22 Å) and two longer (3.24 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.25 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with three equivalent YY2Mg10 cuboctahedra, and faces with seventeen MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. Both Mg–Y bond lengths are 3.30 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgY2Mg10 cuboctahedra. Both Y–Y bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12TlTe16 by Materials Project

Nb12TlTe16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nb+2.58+ sites. In the first Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.02 Å. In the second Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the third Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.04 Å. In the fourth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.04 Å. In the fifth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.05 Å. In the sixth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.80–3.03 Å. In the seventh Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the eighth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the ninth Nb+2.58+ site, Nb+2.58+ is bonded to six Te2- atoms to form a mixture of distorted corner, edge, and face-sharing NbTe6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.39–3.83 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the second Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the third Te2- site, Te2- is bonded to six Nb+2.58+ atoms to form distorted face-sharing TeNb6 pentagonal pyramids. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the seventh Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eighth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Nb+2.58+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Fe3W2O15 by Materials Project

Ba5W2Fe3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m 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 twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.99 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.96–1.98 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.98 Å) and four longer (2.13 Å) Fe–O bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.07 Å) and two longer (2.14 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Fe+2.67+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one Fe+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Fe+2.67+ atom. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one Fe+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Fe+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi by Materials Project

MgTi is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six TiMg4Ti8 cuboctahedra, edges with twelve MgMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and four longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.07–3.29 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.91–2.96 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are two shorter (3.14 Å) and two longer (3.19 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.79–3.00 Å. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(CuNi)5 by Materials Project

U2(NiCu)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 1-coordinate geometry to ten Ni and six Cu atoms. There are a spread of U–Ni bond distances ranging from 2.79–3.02 Å. There are four shorter (2.83 Å) and two longer (2.86 Å) U–Cu bond lengths. In the second U site, U is bonded in a 4-coordinate geometry to seven Ni and nine Cu atoms. There are a spread of U–Ni bond distances ranging from 2.80–3.02 Å. There are a spread of U–Cu bond distances ranging from 2.81–2.85 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent U, five Ni, and four Cu atoms to form distorted NiU3Cu4Ni5 cuboctahedra that share corners with four NiU3Cu5Ni4 cuboctahedra, corners with fourteen CuU3Cu3Ni6 cuboctahedra, edges with six equivalent NiU3Cu4Ni5 cuboctahedra, faces with six NiU3Cu5Ni4 cuboctahedra, and faces with twelve CuU3Cu3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.85 Å. There are two shorter (2.39 Å) and two longer (2.41 Å) Ni–Cu bond lengths. In the second Ni site, Ni is bonded to three U, four Ni, and five Cu atoms to form distorted NiU3Cu5Ni4 cuboctahedra that share corners with eight NiU3Cu4Ni5 cuboctahedra, corners with ten CuU3Cu3Ni6 cuboctahedra, edges with six NiU3Cu5Ni4 cuboctahedra, faces with three equivalent NiU3Cu4Ni5 cuboctahedra, and faces with fifteen CuU3Cu3Ni6 cuboctahedra. There are two shorter (2.81 Å) and one longer (2.84 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.41–2.43 Å. In the third Ni site, Ni is bonded to three U, four Ni, and five Cu atoms to form distorted NiU3Cu5Ni4 cuboctahedra that share corners with eight NiU3Cu4Ni5 cuboctahedra, corners with ten CuU3Cu3Ni6 cuboctahedra, edges with six NiU3Cu5Ni4 cuboctahedra, faces with three equivalent NiU3Cu4Ni5 cuboctahedra, and faces with fifteen CuU3Cu3Ni6 cuboctahedra. There are two shorter (2.80 Å) and one longer (2.81 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.40–2.45 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to four U, three Ni, and nine Cu atoms. There are a spread of Ni–Cu bond distances ranging from 2.81–2.86 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four U, six Ni, and six Cu atoms. There are a spread of Ni–Cu bond distances ranging from 2.80–2.85 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to three U, six Ni, and three Cu atoms to form distorted CuU3Cu3Ni6 cuboctahedra that share corners with six NiU3Cu4Ni5 cuboctahedra, corners with twelve CuU3Cu3Ni6 cuboctahedra, edges with six CuU3Cu3Ni6 cuboctahedra, faces with nine NiU3Cu4Ni5 cuboctahedra, and faces with nine CuU3Cu3Ni6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.37–2.40 Å. In the second Cu site, Cu is bonded to three U, six Ni, and three Cu atoms to form distorted CuU3Cu3Ni6 cuboctahedra that share corners with six NiU3Cu4Ni5 cuboctahedra, corners with twelve CuU3Cu3Ni6 cuboctahedra, edges with six CuU3Cu3Ni6 cuboctahedra, faces with nine NiU3Cu4Ni5 cuboctahedra, and faces with nine CuU3Cu3Ni6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.36–2.43 Å. In the third Cu site, Cu is bonded to three equivalent U, five Ni, and four Cu atoms to form CuU3Cu4Ni5 cuboctahedra that share corners with eight CuU3Cu3Ni6 cuboctahedra, corners with ten NiU3Cu4Ni5 cuboctahedra, edges with six equivalent CuU3Cu4Ni5 cuboctahedra, faces with six NiU3Cu5Ni4 cuboctahedra, and faces with twelve CuU3Cu3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗