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DOE OSTI2020

Materials Data on ZrMn3 by Materials Project

ZrMn3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and fifteen Mn atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.73–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.02 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.92 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr and thirteen Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr and nine Mn atoms to form distorted MnZr3Mn9 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr3Mn9 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are six shorter (2.42 Å) and three longer (2.87 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn8 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn9 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.54 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr and eight Mn atoms to form MnZr4Mn8 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.80 Å. In the fourth Mn site, Mn is bonded to five Zr and seven Mn atoms to form distorted MnZr5Mn7 cuboctahedra that share corners with eighteen MnZr3Mn9 cuboctahedra, edges with six MnZr5Mn7 cuboctahedra, and faces with eighteen MnZr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.85 Å. In the fifth Mn site, Mn is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnCr by Materials Project

ZrCrMn crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Cr, and five Mn atoms. There are two shorter (3.07 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.88–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Cr, and seven Mn atoms. The Zr–Zr bond length is 3.01 Å. There are two shorter (2.93 Å) and three longer (2.94 Å) Zr–Cr bond lengths. There are four shorter (2.93 Å) and three longer (2.94 Å) Zr–Mn bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr, two Cr, and four Mn atoms to form CrZr6Mn4Cr2 cuboctahedra that share corners with four CrZr6Mn2Cr4 cuboctahedra, corners with eight MnZr6Cr6 cuboctahedra, edges with six equivalent CrZr6Mn4Cr2 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with twelve MnZr6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.56 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.56 Å. In the second Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.52 Å) Cr–Cr bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Cr–Mn bond lengths. In the third Cr site, Cr is bonded to six Zr, four Cr, and two equivalent Mn atoms to form CrZr6Mn2Cr4 cuboctahedra that share corners with eight CrZr6Mn4Cr2 cuboctahedra, corners with ten MnZr6Mn4Cr2 cuboctahedra, edges with two equivalent CrZr6Mn2Cr4 cuboctahedra, edges with four equivalent MnZr6Mn4Cr2 cuboctahedra, faces with eight MnZr6Cr6 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Cr–Mn bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Cr atoms to form MnZr6Cr6 cuboctahedra that share corners with four equivalent CrZr6Mn4Cr2 cuboctahedra, corners with fourteen MnZr6Cr6 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with four MnZr6Mn4Cr2 cuboctahedra, and faces with fourteen CrZr6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.45–2.58 Å. In the third Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with eight MnZr6Cr6 cuboctahedra, corners with ten CrZr6Mn4Cr2 cuboctahedra, edges with two equivalent MnZr6Mn4Cr2 cuboctahedra, edges with four equivalent CrZr6Mn2Cr4 cuboctahedra, faces with eight CrZr6Mn4Cr2 cuboctahedra, and faces with ten MnZr6Cr6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Zr, two equivalent Cr, and four Mn atoms to form distorted MnZr6Mn4Cr2 cuboctahedra that share corners with six MnZr6Cr6 cuboctahedra, corners with twelve CrZr6Mn4Cr2 cuboctahedra, edges with six MnZr6Cr6 cuboctahedra, faces with eight MnZr6Mn4Cr2 cuboctahedra, and faces with ten CrZr6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TaFe8 by Materials Project

Zr3TaFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are three shorter (3.03 Å) and one longer (3.05 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ta, and twelve Fe atoms. The Zr–Ta bond length is 3.00 Å. There are nine shorter (2.90 Å) and three longer (2.94 Å) Zr–Fe bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ta, and twelve Fe atoms. All Zr–Ta bond lengths are 3.01 Å. There are three shorter (2.85 Å) and nine longer (2.89 Å) Zr–Fe bond lengths. Ta is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Ta–Fe bond distances ranging from 2.87–2.89 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr4Ta2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Ta, and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr5TaFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ta, and six Fe atoms to form FeZr3Ta3Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr3Ta3Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Ta2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Ta2Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7Ni10 by Materials Project

Zr7Ni10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.79 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.69–2.81 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.75–2.79 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.60–2.74 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.62–2.66 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and one Ni atom. The Ni–Ni bond length is 2.66 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to six Zr and one Ni atom. The Ni–Ni bond length is 2.63 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ni atoms. There are two shorter (2.66 Å) and one longer (2.75 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and one Ni atom. In the fifth Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Fe8Si by Materials Project

Zr3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr and twelve Fe atoms. All Zr–Zr bond lengths are 3.05 Å. There are nine shorter (2.89 Å) and three longer (2.90 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr, twelve Fe, and one Si atom. There are a spread of Zr–Fe bond distances ranging from 2.84–2.99 Å. The Zr–Si bond length is 2.94 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Fe and three equivalent Si atoms. There are a spread of Zr–Fe bond distances ranging from 2.79–2.90 Å. All Zr–Si bond lengths are 2.98 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, six Fe, and two equivalent Si atoms to form a mixture of edge, face, and corner-sharing FeZr4Fe6Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.48 Å. Both Fe–Si bond lengths are 2.89 Å. In the second Fe site, Fe is bonded to five Zr, six Fe, and one Si atom to form a mixture of edge, face, and corner-sharing FeZr5Fe6Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. The Fe–Si bond length is 2.81 Å. In the third Fe site, Fe is bonded to three equivalent Zr, six Fe, and three equivalent Si atoms to form FeZr3Fe6Si3 cuboctahedra that share corners with eighteen FeZr4Fe6Si2 cuboctahedra, edges with six equivalent FeZr3Fe6Si3 cuboctahedra, and faces with eighteen FeZr4Fe6Si2 cuboctahedra. All Fe–Si bond lengths are 2.88 Å. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Fe6Si2 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Fe6Si2 cuboctahedra. Si is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr21S8 by Materials Project

Zr21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent S atoms. All Zr–S bond lengths are 2.84 Å. In the second Zr site, Zr is bonded in a single-bond geometry to one S atom. The Zr–S bond length is 2.83 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.61 Å. In the fifth Zr site, Zr is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.66–3.20 Å. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Zr–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Zr atoms. In the second S site, S is bonded in a 7-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3MnCo8 by Materials Project

Zr3MnCo8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr and twelve Co atoms. All Zr–Zr bond lengths are 3.05 Å. There are a spread of Zr–Co bond distances ranging from 2.82–2.85 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Mn, and twelve Co atoms. The Zr–Mn bond length is 2.96 Å. There are a spread of Zr–Co bond distances ranging from 2.70–3.10 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mn and twelve Co atoms. All Zr–Mn bond lengths are 2.83 Å. There are a spread of Zr–Co bond distances ranging from 2.68–2.86 Å. Mn is bonded in a 9-coordinate geometry to four Zr and twelve Co atoms. There are a spread of Mn–Co bond distances ranging from 2.52–2.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Zr, two equivalent Mn, and six Co atoms to form a mixture of edge, corner, and face-sharing CoZr4Mn2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. In the second Co site, Co is bonded to five Zr, one Mn, and six Co atoms to form a mixture of distorted edge, corner, and face-sharing CoZr5MnCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.43 Å. In the third Co site, Co is bonded to three equivalent Zr, three equivalent Mn, and six Co atoms to form CoZr3Mn3Co6 cuboctahedra that share corners with eighteen CoZr4Mn2Co6 cuboctahedra, edges with six equivalent CoZr3Mn3Co6 cuboctahedra, and faces with eighteen CoZr4Mn2Co6 cuboctahedra. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with eighteen CoZr4Mn2Co6 cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with eighteen CoZr4Mn2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Fe8Mo by Materials Project

Zr3MoFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr and twelve Fe atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, one Mo, and twelve Fe atoms. The Zr–Mo bond length is 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mo and twelve Fe atoms. All Zr–Mo bond lengths are 2.99 Å. There are a spread of Zr–Fe bond distances ranging from 2.80–2.90 Å. Mo is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.86–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr4Fe6Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr5Fe6Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Mo, and six Fe atoms to form FeZr3Fe6Mo3 cuboctahedra that share corners with eighteen FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr3Fe6Mo3 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7V5N2 by Materials Project

Zr7V5N2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to six V and two equivalent N atoms. There are a spread of Zr–V bond distances ranging from 2.89–3.19 Å. Both Zr–N bond lengths are 2.30 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four V and two equivalent N atoms. There are two shorter (3.07 Å) and two longer (3.38 Å) Zr–V bond lengths. Both Zr–N bond lengths are 2.30 Å. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to five V and two N atoms. There are a spread of Zr–V bond distances ranging from 2.91–3.27 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–N bond lengths. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six V atoms. There are four shorter (2.72 Å) and two longer (2.76 Å) Zr–V bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to six Zr and six V atoms to form VZr6V6 cuboctahedra that share corners with six equivalent VZr8V4 cuboctahedra, edges with six NZr6 octahedra, and faces with ten VZr6V6 cuboctahedra. There are two shorter (2.46 Å) and four longer (2.58 Å) V–V bond lengths. In the second V site, V is bonded to seven Zr and five V atoms to form distorted VZr7V5 cuboctahedra that share corners with six VZr7V5 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with eleven VZr6V6 cuboctahedra, and faces with three NZr6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are one shorter (2.62 Å) and two longer (2.72 Å) V–V bond lengths. In the third V site, V is bonded to eight Zr and four V atoms to form distorted VZr8V4 cuboctahedra that share corners with nine VZr6V6 cuboctahedra, corners with three equivalent NZr6 octahedra, faces with eleven VZr6V6 cuboctahedra, and faces with three NZr6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. The V–V bond length is 2.89 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Zr atoms to form NZr6 octahedra that share corners with six equivalent VZr7V5 cuboctahedra, corners with six NZr6 octahedra, edges with four equivalent VZr6V6 cuboctahedra, and faces with six VZr7V5 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–38°. In the second N site, N is bonded to six Zr atoms to form NZr6 octahedra that share corners with six equivalent VZr8V4 cuboctahedra, corners with six NZr6 octahedra, edges with two equivalent VZr6V6 cuboctahedra, and faces with six VZr7V5 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Re by Materials Project

Zr2Re is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three Zr and six Re atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Zr–Zr bond lengths. There are two shorter (3.20 Å) and four longer (3.23 Å) Zr–Re bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Zr and four equivalent Re atoms. The Zr–Zr bond length is 2.75 Å. There are a spread of Zr–Re bond distances ranging from 2.99–3.12 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Re atoms. There are one shorter (2.83 Å) and one longer (2.85 Å) Zr–Zr bond lengths. There are a spread of Zr–Re bond distances ranging from 2.99–3.01 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to eight Zr and four equivalent Re atoms to form ReZr8Re4 cuboctahedra that share corners with sixteen equivalent ReZr10Re2 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with four equivalent ReZr10Re2 cuboctahedra. All Re–Re bond lengths are 2.64 Å. In the second Re site, Re is bonded to ten Zr and two Re atoms to form ReZr10Re2 cuboctahedra that share corners with eleven ReZr8Re4 cuboctahedra, edges with three equivalent ReZr10Re2 cuboctahedra, and faces with seven ReZr8Re4 cuboctahedra. The Re–Re bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Zr6BBr17 by Materials Project

Cs4Zr6BBr17 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.41–4.17 Å. There are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.36 Å. There are a spread of Zr–Br bond distances ranging from 2.69–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.35 Å. There are a spread of Zr–Br bond distances ranging from 2.70–2.98 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. The Zr–B bond length is 2.34 Å. There are four shorter (2.71 Å) and one longer (3.01 Å) Zr–Br bond lengths. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are eight inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Zr+2.67+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Zr+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Zr+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a tetrahedral geometry to four equivalent Cs1+ atoms. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3P3Pd4 by Materials Project

Zr3Pd4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to nine Pd and four P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.22 Å. There are two shorter (2.73 Å) and two longer (2.84 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.95–3.07 Å. There are two shorter (2.71 Å) and three longer (2.81 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.14 Å. There are a spread of Zr–P bond distances ranging from 2.73–2.76 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr, three Pd, and three P atoms to form distorted PdZr6P3Pd3 cuboctahedra that share corners with five PdZr6P4Pd2 cuboctahedra, edges with four PdZr6P3Pd3 cuboctahedra, and faces with eight PdZr6P3Pd3 cuboctahedra. There are two shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are one shorter (2.44 Å) and two longer (2.46 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form a mixture of distorted corner, edge, and face-sharing PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.61 Å. In the third Pd site, Pd is bonded to five Zr, four Pd, and three P atoms to form a mixture of distorted corner and face-sharing PdZr5P3Pd4 cuboctahedra. Both Pd–Pd bond lengths are 2.84 Å. There are a spread of Pd–P bond distances ranging from 2.50–2.55 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, five Pd, and three P atoms. All Pd–P bond lengths are 2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Zr and four Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Zr and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Zr3H8(OF)12 by Materials Project

K6Zr3H8(OF)12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. There are a spread of K–F bond distances ranging from 2.62–2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. There are a spread of K–F bond distances ranging from 2.61–3.09 Å. In the third K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.11 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.08–2.13 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent K, two Zr, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Zr, and one O atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two K and one H atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the ninth O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are seven inequivalent F sites. In the first F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the second F site, F is bonded in a 2-coordinate geometry to two K and one Zr atom. In the third F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent K, one Zr, and one H atom. In the fifth F site, F is bonded in a distorted single-bond geometry to four K and one Zr atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom. In the seventh F site, F is bonded in a 4-coordinate geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlPd by Materials Project

PdZrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Pd, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Pd bond distances ranging from 2.97–3.18 Å. There are five shorter (3.13 Å) and two longer (3.17 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Pd, and five Al atoms. The Zr–Zr bond length is 3.07 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.12 Å. There are a spread of Zr–Al bond distances ranging from 3.07–3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six Zr and six Al atoms to form distorted PdZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with fourteen PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with four equivalent PdZr6Al2Pd4 cuboctahedra, and faces with six equivalent AlZr6Al2Pd4 cuboctahedra. There are a spread of Pd–Al bond distances ranging from 2.60–2.73 Å. In the second Pd site, Pd is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with eight PdZr6Al6 cuboctahedra, edges with two equivalent PdZr6Al2Pd4 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with ten PdZr6Al6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.64–2.74 Å. Both Pd–Al bond lengths are 2.59 Å. In the third Pd site, Pd is bonded to six Zr, four equivalent Pd, and two equivalent Al atoms to form distorted PdZr6Al2Pd4 cuboctahedra that share corners with four equivalent AlZr6Al2Pd4 cuboctahedra, corners with six PdZr6Al6 cuboctahedra, edges with six PdZr6Al6 cuboctahedra, faces with six equivalent AlZr6Al2Pd4 cuboctahedra, and faces with eight equivalent PdZr6Al2Pd4 cuboctahedra. Both Pd–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Pd, and two equivalent Al atoms to form distorted AlZr6Al2Pd4 cuboctahedra that share corners with eight PdZr6Al6 cuboctahedra, edges with six equivalent AlZr6Al2Pd4 cuboctahedra, faces with two equivalent AlZr6Al2Pd4 cuboctahedra, and faces with twelve PdZr6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Pd, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CrFe3 by Materials Project

Zr2CrFe3 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, four equivalent Cr, and eight Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and two longer (2.96 Å) Zr–Cr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.95 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, two equivalent Cr, and ten Fe atoms. The Zr–Zr bond length is 3.06 Å. Both Zr–Cr bond lengths are 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.90–2.96 Å. Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with fourteen FeZr6Fe6 cuboctahedra, edges with two equivalent CrZr6Cr2Fe4 cuboctahedra, edges with four equivalent FeZr6Fe6 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are a spread of Cr–Fe bond distances ranging from 2.46–2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr, four equivalent Cr, and two equivalent Fe atoms to form FeZr6Cr4Fe2 cuboctahedra that share corners with eighteen FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with eight equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with ten FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent CrZr6Cr2Fe4 cuboctahedra, corners with twelve FeZr6Cr4Fe2 cuboctahedra, edges with two equivalent FeZr6Fe6 cuboctahedra, edges with four equivalent CrZr6Cr2Fe4 cuboctahedra, faces with two equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with sixteen FeZr6Cr4Fe2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eight equivalent CrZr6Cr2Fe4 cuboctahedra, corners with ten FeZr6Cr4Fe2 cuboctahedra, edges with six FeZr6Cr4Fe2 cuboctahedra, faces with four equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. In the fourth Fe site, Fe is bonded to six Zr, two equivalent Cr, and four Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Cr2Fe4 cuboctahedra, corners with eight FeZr6Cr4Fe2 cuboctahedra, edges with six equivalent FeZr6Cr2Fe4 cuboctahedra, faces with six equivalent CrZr6Cr2Fe4 cuboctahedra, and faces with fourteen FeZr6Cr4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Zr6BeCl15 by Materials Project

Rb3BeZr6Cl15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.43–3.78 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.76 Å. Be is bonded to six Zr atoms to form BeZr6 octahedra that share corners with two equivalent ClRb4Zr2 octahedra and edges with two equivalent ClRb2Zr2 trigonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.33 Å) and four longer (2.37 Å) Be–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.77 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.78 Å. In the third Zr site, Zr is bonded to one Be and five Cl atoms to form a mixture of edge and corner-sharing ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. There are a spread of Zr–Cl bond distances ranging from 2.59–2.74 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Zr atoms. In the second Cl site, Cl is bonded to four Rb and two equivalent Zr atoms to form distorted ClRb4Zr2 octahedra that share corners with two equivalent BeZr6 octahedra, corners with two equivalent ClRb4Zr2 octahedra, corners with two equivalent ClRb2Zr2 trigonal pyramids, and faces with two equivalent ClRb2Zr2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the third Cl site, Cl is bonded in a 4-coordinate geometry to two Rb and two Zr atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one Rb and two Zr atoms. In the fifth Cl site, Cl is bonded to two Rb and two Zr atoms to form distorted ClRb2Zr2 trigonal pyramids that share a cornercorner with one ClRb4Zr2 octahedra, a cornercorner with one ClRb2Zr2 trigonal pyramid, an edgeedge with one BeZr6 octahedra, and a faceface with one ClRb4Zr2 octahedra. The corner-sharing octahedral tilt angles are 40°. In the sixth Cl site, Cl is bonded in a 3-coordinate geometry to one Rb and two Zr atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to one Rb and two Zr atoms. In the eighth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlIr by Materials Project

ZrIrAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Ir, and four equivalent Al atoms. All Zr–Zr bond lengths are 3.24 Å. There are a spread of Zr–Ir bond distances ranging from 2.86–3.20 Å. There are two shorter (3.18 Å) and two longer (3.19 Å) Zr–Al bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four Zr, seven Ir, and five Al atoms. The Zr–Zr bond length is 2.94 Å. There are a spread of Zr–Ir bond distances ranging from 3.03–3.07 Å. There are a spread of Zr–Al bond distances ranging from 3.05–3.20 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six Zr and six Al atoms to form distorted IrZr6Al6 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. There are four shorter (2.60 Å) and two longer (2.75 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 12-coordinate geometry to six Zr, four Ir, and two equivalent Al atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–2.74 Å. Both Ir–Al bond lengths are 2.56 Å. In the third Ir site, Ir is bonded to six Zr, four equivalent Ir, and two equivalent Al atoms to form distorted IrZr6Al2Ir4 cuboctahedra that share corners with six IrZr6Al6 cuboctahedra and edges with six IrZr6Al2Ir4 cuboctahedra. Both Ir–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Zr, four Ir, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Zr, two equivalent Ir, and four Al atoms. There are one shorter (2.61 Å) and one longer (2.78 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlCo by Materials Project

ZrAlCo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, five Co, and seven Al atoms. There are one shorter (3.13 Å) and two longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Co bond distances ranging from 2.76–3.13 Å. There are a spread of Zr–Al bond distances ranging from 3.00–3.12 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to four Zr, seven Co, and five Al atoms. The Zr–Zr bond length is 2.82 Å. There are a spread of Zr–Co bond distances ranging from 2.92–3.04 Å. There are a spread of Zr–Al bond distances ranging from 2.92–3.09 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Zr and six Al atoms to form distorted CoZr6Al6 cuboctahedra that share corners with four equivalent AlZr6Al2Co4 cuboctahedra, corners with six CoZr6Al6 cuboctahedra, edges with six CoZr6Al6 cuboctahedra, and faces with fourteen AlZr6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.53–2.63 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Zr, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.49–2.73 Å. Both Co–Al bond lengths are 2.46 Å. In the third Co site, Co is bonded to six Zr, four equivalent Co, and two equivalent Al atoms to form distorted CoZr6Al2Co4 cuboctahedra that share corners with six CoZr6Al6 cuboctahedra, corners with twelve AlZr6Al2Co4 cuboctahedra, edges with six CoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Co4 cuboctahedra. Both Co–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Zr, four Co, and two equivalent Al atoms to form distorted AlZr6Al2Co4 cuboctahedra that share corners with four CoZr6Al6 cuboctahedra, corners with four equivalent AlZr6Al4Co2 cuboctahedra, edges with six equivalent AlZr6Al2Co4 cuboctahedra, faces with six CoZr6Al6 cuboctahedra, and faces with eight AlZr6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.68 Å. In the second Al site, Al is bonded to six Zr, two equivalent Co, and four Al atoms to form distorted AlZr6Al4Co2 cuboctahedra that share corners with four equivalent CoZr6Al2Co4 cuboctahedra, corners with eight AlZr6Al2Co4 cuboctahedra, edges with two equivalent AlZr6Al4Co2 cuboctahedra, faces with six CoZr6Al6 cuboctahedra, and faces with ten AlZr6Al2Co4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.66 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗