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DOE OSTI2020

Materials Data on Ce2AlGaNi2 by Materials Project

Ce2Ni2GaAl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.94 Å. Both Ce–Ga bond lengths are 3.10 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Ce–Al bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are four shorter (2.89 Å) and one longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and two longer (3.24 Å) Ce–Ga bond lengths. Both Ce–Al bond lengths are 3.26 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.96 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) Ce–Ga bond lengths. Both Ce–Al bond lengths are 3.26 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.92 Å. Both Ce–Ga bond lengths are 3.23 Å. There are two shorter (3.13 Å) and two longer (3.25 Å) Ce–Al bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are four shorter (2.89 Å) and one longer (2.93 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 3.23 Å. Both Ce–Al bond lengths are 3.13 Å. In the sixth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.88–2.94 Å. Both Ce–Ga bond lengths are 3.24 Å. There are two shorter (3.13 Å) and two longer (3.24 Å) Ce–Al bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two Ga, and one Al atom. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Ga bond lengths. The Ni–Al bond length is 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ga, and two Al atoms. The Ni–Ga bond length is 2.74 Å. Both Ni–Al bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two Ga, and one Al atom. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Ga bond lengths. The Ni–Al bond length is 2.72 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ga, and two Al atoms. The Ni–Ga bond length is 2.74 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, two equivalent Ga, and four Al atoms. Both Ni–Ga bond lengths are 2.60 Å. All Ni–Al bond lengths are 2.56 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, four Ga, and two equivalent Al atoms. All Ni–Ga bond lengths are 2.59 Å. Both Ni–Al bond lengths are 2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce, four Ni, one Ga, and one Al atom to form distorted GaCe6AlGaNi4 cuboctahedra that share corners with two equivalent GaCe6AlGaNi4 cuboctahedra, corners with two equivalent AlCe6Ga2Ni4 cuboctahedra, edges with two equivalent GaCe6AlGaNi4 cuboctahedra, edges with two equivalent AlCe6Ga2Ni4 cuboctahedra, faces with two equivalent AlCe6Ga2Ni4 cuboctahedra, and faces with four GaCe6AlGaNi4 cuboctahedra. The Ga–Ga bond length is 2.82 Å. The Ga–Al bond length is 2.78 Å. In the second Ga site, Ga is bonded to six Ce, four Ni, and two Al atoms to form GaCe6Al2Ni4 cuboctahedra that share corners with two equivalent GaCe6AlGaNi4 cuboctahedra, corners with two equivalent AlCe6Ga2Ni4 cuboctahedra, a faceface with one AlCe6Ga2Ni4 cuboctahedra, and faces with three GaCe6Al2Ni4 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.79 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to six Ce, four Ni, one Ga, and one Al atom to form distorted GaCe6AlGaNi4 cuboctahedra that share corners with four GaCe6AlGaNi4 cuboctahedra, edges with two equivalent GaCe6AlGaNi4 cuboctahedra, edges with two equivalent AlCe6Ga2Ni4 cuboctahedra, a faceface with one AlCe6Ga2Ni4 cuboctahedra, and faces with five GaCe6AlGaNi4 cuboctahedra. The Ga–Al bond length is 2.77 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Ni, one Ga, and one Al atom. The Al–Al bond length is 2.77 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Ni, one Ga, and one Al atom. In the third Al site, Al is bonded to six Ce, four Ni, and two Ga atoms to form distorted AlCe6Ga2Ni4 cuboctahedra that share corners with four GaCe6AlGaNi4 cuboctahedra, edges with four GaCe6AlGaNi4 cuboctahedra, faces with two equivalent AlCe6Ga2Ni4 cuboctahedra, and faces with four GaCe6AlGaNi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba36Al9Sn23 by Materials Project

Ba36Al9Sn23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Al and five Sn atoms. The Ba–Al bond length is 4.02 Å. There are a spread of Ba–Sn bond distances ranging from 3.69–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.97 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the fifth Ba site, Ba is bonded in a 6-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.55 Å) and one longer (4.08 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–4.07 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.57 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.52 Å) and one longer (4.07 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–3.93 Å. In the ninth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the tenth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.92 Å. In the eleventh Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.93 Å. In the twelfth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to two equivalent Al and four Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. In the fourteenth Ba site, Ba is bonded in a 6-coordinate geometry to two Al and four Sn atoms. Both Ba–Al bond lengths are 3.54 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Ba, one Al, and two Sn atoms. The Al–Al bond length is 2.94 Å. There are one shorter (2.76 Å) and one longer (3.15 Å) Al–Sn bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. Both Al–Al bond lengths are 2.67 Å. There are one shorter (2.76 Å) and two longer (3.13 Å) Al–Sn bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. The Al–Al bond length is 2.67 Å. There are one shorter (2.75 Å) and two longer (3.12 Å) Al–Sn bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. There are ten inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Ba and one Al atom. In the third Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. There are one shorter (3.18 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. The Sn–Sn bond length is 3.40 Å. In the ninth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. In the tenth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl24Cr by Materials Project

CrMnAl24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Cr–Al bond distances ranging from 2.66–2.68 Å. Mn is bonded in a cuboctahedral geometry to twelve Al atoms. All Mn–Al bond lengths are 2.67 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.93 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.82 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. There are one shorter (2.77 Å) and one longer (2.91 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to one Mn and ten Al atoms. In the eighth Al site, Al is bonded in a 11-coordinate geometry to one Cr and ten Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AlIn2)2 by Materials Project

Sr3(In2Al)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to seven In and five Al atoms. There are a spread of Sr–In bond distances ranging from 3.38–3.82 Å. There are a spread of Sr–Al bond distances ranging from 3.40–3.76 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to eight In and two Al atoms. There are a spread of Sr–In bond distances ranging from 3.35–3.79 Å. There are one shorter (3.30 Å) and one longer (3.50 Å) Sr–Al bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.34–3.80 Å. There are one shorter (3.29 Å) and two longer (3.83 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 12-coordinate geometry to six In and six Al atoms. There are a spread of Sr–In bond distances ranging from 3.39–3.77 Å. There are a spread of Sr–Al bond distances ranging from 3.40–3.76 Å. In the fifth Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three Al atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.78 Å. There are one shorter (3.51 Å) and two longer (3.55 Å) Sr–Al bond lengths. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to nine In and three Al atoms. There are a spread of Sr–In bond distances ranging from 3.42–3.83 Å. There are one shorter (3.53 Å) and two longer (3.56 Å) Sr–Al bond lengths. There are eight inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. There are two shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. The In–Al bond length is 2.87 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. There are two shorter (3.05 Å) and one longer (3.08 Å) In–In bond lengths. The In–Al bond length is 2.87 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. The In–In bond length is 2.97 Å. There are one shorter (2.96 Å) and two longer (2.99 Å) In–Al bond lengths. In the fourth In site, In is bonded in a 10-coordinate geometry to six Sr, two In, and two equivalent Al atoms. The In–In bond length is 2.97 Å. Both In–Al bond lengths are 2.97 Å. In the fifth In site, In is bonded in a 10-coordinate geometry to six Sr, two In, and two equivalent Al atoms. The In–In bond length is 2.93 Å. Both In–Al bond lengths are 2.95 Å. In the sixth In site, In is bonded in a 10-coordinate geometry to six Sr, one In, and three Al atoms. There are one shorter (2.97 Å) and two longer (3.00 Å) In–Al bond lengths. In the seventh In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The In–Al bond length is 2.93 Å. In the eighth In site, In is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The In–Al bond length is 2.93 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom. The Al–Al bond length is 2.82 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Sr and four In atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to six Sr and four In atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to six Sr, three In, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd8MgAlNi2 by Materials Project

MgGd8Ni2Al crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to one Mg, nine Gd, and two Al atoms to form distorted MgGd9MgAl2 cuboctahedra that share a cornercorner with one MgGd9MgAl2 cuboctahedra, corners with two AlGd9Mg2Al cuboctahedra, a faceface with one MgGd9MgAl2 cuboctahedra, and faces with two AlGd9Mg2Al cuboctahedra. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Gd bond distances ranging from 3.36–3.60 Å. Both Mg–Al bond lengths are 2.99 Å. In the second Mg site, Mg is bonded to one Mg, nine Gd, and two Al atoms to form distorted MgGd9MgAl2 cuboctahedra that share a cornercorner with one MgGd9MgAl2 cuboctahedra, corners with two AlGd9Mg2Al cuboctahedra, a faceface with one MgGd9MgAl2 cuboctahedra, and faces with two AlGd9Mg2Al cuboctahedra. There are a spread of Mg–Gd bond distances ranging from 3.35–3.60 Å. Both Mg–Al bond lengths are 2.99 Å. There are sixteen inequivalent Gd sites. In the first Gd site, Gd is bonded in a 3-coordinate geometry to two Mg, three Gd, three Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.48–3.56 Å. There are a spread of Gd–Ni bond distances ranging from 2.80–2.82 Å. The Gd–Al bond length is 3.50 Å. In the second Gd site, Gd is bonded in a 3-coordinate geometry to two Mg, three Gd, three Ni, and one Al atom. There are one shorter (3.47 Å) and two longer (3.55 Å) Gd–Gd bond lengths. There are one shorter (2.81 Å) and two longer (2.82 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.49 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to one Mg, three Gd, three Ni, and two Al atoms. There are a spread of Gd–Gd bond distances ranging from 3.45–3.54 Å. There are a spread of Gd–Ni bond distances ranging from 2.81–2.83 Å. There are one shorter (3.41 Å) and one longer (3.43 Å) Gd–Al bond lengths. In the fourth Gd site, Gd is bonded in a 3-coordinate geometry to one Mg, three Gd, three Ni, and two Al atoms. There are two shorter (3.46 Å) and one longer (3.54 Å) Gd–Gd bond lengths. There are a spread of Gd–Ni bond distances ranging from 2.80–2.83 Å. There are one shorter (3.41 Å) and one longer (3.42 Å) Gd–Al bond lengths. In the fifth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.59–3.64 Å. There are one shorter (2.80 Å) and one longer (2.83 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.54 Å. In the sixth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.59–3.65 Å. There are one shorter (2.80 Å) and one longer (2.82 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.53 Å. In the seventh Gd site, Gd is bonded in a bent 150 degrees geometry to two Mg, four Gd, and two Ni atoms. There are a spread of Gd–Gd bond distances ranging from 3.64–3.67 Å. Both Gd–Ni bond lengths are 2.79 Å. In the eighth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.58–3.65 Å. There are one shorter (2.81 Å) and one longer (2.84 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.52 Å. In the ninth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to one Mg, four Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.60–3.63 Å. There are one shorter (2.79 Å) and one longer (2.83 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.53 Å. In the tenth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to four Gd, two Ni, and two Al atoms. There are a spread of Gd–Gd bond distances ranging from 3.56–3.59 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Gd–Ni bond lengths. There are one shorter (3.39 Å) and one longer (3.41 Å) Gd–Al bond lengths. In the eleventh Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.56–3.59 Å. There are one shorter (3.47 Å) and one longer (3.51 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the twelfth Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. There are a spread of Gd–Gd bond distances ranging from 3.56–3.60 Å. There are one shorter (3.49 Å) and one longer (3.51 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the thirteenth Gd site, Gd is bonded in a 4-coordinate geometry to ten Gd, two Ni, and two Al atoms. Both Gd–Gd bond lengths are 3.56 Å. Both Gd–Ni bond lengths are 3.51 Å. There are one shorter (3.30 Å) and one longer (3.33 Å) Gd–Al bond lengths. In the fourteenth Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. There are one shorter (3.56 Å) and one longer (3.59 Å) Gd–Gd bond lengths. There are one shorter (3.49 Å) and one longer (3.52 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the fifteenth Gd site, Gd is bonded in a 4-coordinate geometry to one Mg, ten Gd, two Ni, and one Al atom. The Gd–Gd bond length is 3.59 Å. There are one shorter (3.50 Å) and one longer (3.52 Å) Gd–Ni bond lengths. The Gd–Al bond length is 3.25 Å. In the sixteenth Gd site, Gd is bonded in a 4-coordinate geometry to two Mg, ten Gd, and two Ni atoms. There are one shorter (3.49 Å) and one longer (3.50 Å) Gd–Ni bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. In the fourth Ni site, Ni is bonded in a 6-coordinate geometry to nine Gd atoms. There are two inequivalent Al sites. In the first Al site, Al is bonded to two Mg, nine Gd, and one Al atom to form AlGd9Mg2Al cuboctahedra that share a cornercorner with one AlGd9Mg2Al cuboctahedra, corners with two MgGd9MgAl2 cuboctahedra, a faceface with one AlGd9Mg2Al cuboctahedra, and faces with two MgGd9MgAl2 cuboctahedra. The Al–Al bond length is 2.97 Å. In the second Al site, Al is bonded to two Mg, nine Gd, and one Al atom to form AlGd9Mg2Al cuboctahedra that share a cornercorner with one AlGd9Mg2Al cuboctahedra, corners with two MgGd9MgAl2 cuboctahedra, a faceface with one AlGd9Mg2Al cuboctahedra, and faces with two MgGd9MgAl2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8Al9Fe3Si12(HO13)4 by Materials Project

Ca8Fe3Al9Si12(HO13)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.86 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.05 Å. In the third Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.05 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.05 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.60 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.59 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.25 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.26 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are three inequivalent H sites. In the first 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 second 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 third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty inequivalent O sites. In the first O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAl2Si tetrahedra. In the second O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the third O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form distorted OCaAlFeSi tetrahedra that share corners with two OCaAl2Si tetrahedra and an edgeedge with one OCaAlFeSi tetrahedra. In the fourth O site, O is bonded to one Ca, one Fe, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCaAlFeSi tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ca, two equivalent Al, and one H atom. The O–H bond length is 0.99 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca, one Fe, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two equivalent Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one Si atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the fortieth O site, O is bonded in a 4-coordinat

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ti4Al43 by Materials Project

Nd6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Ti, and fifteen Al atoms. The Nd–Nd bond length is 3.52 Å. The Nd–Ti bond length is 3.55 Å. There are a spread of Nd–Al bond distances ranging from 3.13–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share edges with six equivalent AlTi2Al10 cuboctahedra. There are six shorter (2.72 Å) and six longer (2.86 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.18 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ti, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ti and ten Al atoms to form distorted AlTi2Al10 cuboctahedra that share corners with four equivalent AlNd3Al9 cuboctahedra, edges with two equivalent TiAl12 cuboctahedra, and faces with two equivalent AlTi2Al10 cuboctahedra. Both Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form AlNd3Al9 cuboctahedra that share corners with six AlTi2Al10 cuboctahedra and faces with two equivalent AlNd3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Ta4Al43 by Materials Project

Ho6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Ta, and fifteen Al atoms. The Ho–Ho bond length is 3.47 Å. The Ho–Ta bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Ho and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Ho, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43V4 by Materials Project

Al43V4Ho6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one V, and fifteen Al atoms. The Ho–Ho bond length is 3.43 Å. The Ho–V bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.04–3.47 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VHo2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Ho and ten Al atoms to form distorted VHo2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.10 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlHo3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VHo2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form AlHo3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlHo3Al9 cuboctahedra, and faces with three equivalent VHo2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Ho, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu6Ta4Al43 by Materials Project

Lu6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Lu is bonded in a 6-coordinate geometry to one Lu, one Ta, and fifteen Al atoms. The Lu–Lu bond length is 3.46 Å. The Lu–Ta bond length is 3.46 Å. There are a spread of Lu–Al bond distances ranging from 3.05–3.46 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.69 Å) and six longer (2.91 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Lu and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Lu, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Lu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.06 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Lu, one Ta, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlLu3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Lu and nine Al atoms to form AlLu3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlLu3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Al43V4 by Materials Project

Sm6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one V, and fifteen Al atoms. The Sm–Sm bond length is 3.46 Å. The Sm–V bond length is 3.54 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.50 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.82 Å) V–Al bond lengths. In the second V site, V is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.15 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.02 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one V, and seven Al atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlSm3Al9 cuboctahedra, edges with two equivalent VAl12 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.91 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Sm and nine Al atoms to form AlSm3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra and faces with two equivalent AlSm3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Al43V4 by Materials Project

Tb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one V, and fifteen Al atoms. The Tb–Tb bond length is 3.44 Å. The Tb–V bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTb2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tb and ten Al atoms to form distorted VTb2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTb2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent VTb2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Ta4Al43 by Materials Project

Dy6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to one Dy, one Ta, and fifteen Al atoms. The Dy–Dy bond length is 3.48 Å. The Dy–Ta bond length is 3.49 Å. There are a spread of Dy–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share edges with six equivalent AlTa2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Dy and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Dy, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.09 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.07 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Dy, one Ta, and seven Al atoms. There are two shorter (2.83 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Ta and ten Al atoms to form distorted AlTa2Al10 cuboctahedra that share corners with four equivalent AlDy3Al9 cuboctahedra, edges with two equivalent TaAl12 cuboctahedra, and faces with two equivalent AlTa2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Dy and nine Al atoms to form AlDy3Al9 cuboctahedra that share corners with six AlTa2Al10 cuboctahedra and faces with two equivalent AlDy3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6Nb4Al43 by Materials Project

Tm6Nb4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to one Tm, one Nb, and fifteen Al atoms. The Tm–Tm bond length is 3.46 Å. The Tm–Nb bond length is 3.48 Å. There are a spread of Tm–Al bond distances ranging from 3.06–3.47 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with six equivalent NbTm2Al10 cuboctahedra and edges with six equivalent AlNb2Al10 cuboctahedra. There are six shorter (2.70 Å) and six longer (2.91 Å) Nb–Al bond lengths. In the second Nb site, Nb is bonded to two equivalent Tm and ten Al atoms to form distorted NbTm2Al10 cuboctahedra that share corners with four NbAl12 cuboctahedra, an edgeedge with one AlNb2Al10 cuboctahedra, and faces with six AlNb2Al10 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.65–2.75 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Tm, two Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, one Nb, and seven Al atoms. There are two shorter (2.82 Å) and one longer (2.88 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Nb and ten Al atoms to form distorted AlNb2Al10 cuboctahedra that share corners with four equivalent AlTm3Al9 cuboctahedra, edges with three NbAl12 cuboctahedra, faces with two equivalent NbTm2Al10 cuboctahedra, and faces with two equivalent AlNb2Al10 cuboctahedra. Both Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to three equivalent Tm and nine Al atoms to form AlTm3Al9 cuboctahedra that share corners with six AlNb2Al10 cuboctahedra, faces with two equivalent AlTm3Al9 cuboctahedra, and faces with three equivalent NbTm2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Al43Cr4 by Materials Project

Yb6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Cr, and fifteen Al atoms. The Yb–Yb bond length is 3.39 Å. The Yb–Cr bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.65 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.54–2.67 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.94 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.11 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are two shorter (2.78 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.78 Å) and four longer (2.89 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Cr, and seven Al atoms. There are one shorter (2.74 Å) and two longer (2.82 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.95 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Ta4Al43 by Materials Project

Nd6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to one Nd, one Ta, and fifteen Al atoms. The Nd–Nd bond length is 3.51 Å. The Nd–Ta bond length is 3.56 Å. There are a spread of Nd–Al bond distances ranging from 3.10–3.54 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.73 Å) and six longer (2.89 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Nd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Nd, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.04 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to four equivalent Nd and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.83–3.15 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Nd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.05 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, one Ta, and seven Al atoms. There are two shorter (2.85 Å) and one longer (2.91 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Nd and nine Al atoms to form a mixture of face and corner-sharing AlNd3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Al43V4 by Materials Project

Al43Er6V4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one V, and fifteen Al atoms. The Er–Er bond length is 3.43 Å. The Er–V bond length is 3.49 Å. There are a spread of Er–Al bond distances ranging from 3.04–3.47 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VEr2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Er and ten Al atoms to form distorted VEr2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.68 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.09 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.81 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VEr2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.77 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Er and nine Al atoms to form AlEr3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlEr3Al9 cuboctahedra, and faces with three equivalent VEr2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Er, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–2.96 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Ta4Al43 by Materials Project

Sm6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, one Ta, and fifteen Al atoms. The Sm–Sm bond length is 3.49 Å. The Sm–Ta bond length is 3.53 Å. There are a spread of Sm–Al bond distances ranging from 3.08–3.52 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.72 Å) and six longer (2.90 Å) Ta–Al bond lengths. In the second Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.65–2.76 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.07 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–3.13 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–3.06 Å. In the fifth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Sm, one Ta, and seven Al atoms. There are two shorter (2.84 Å) and one longer (2.89 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ta and ten Al atoms. Both Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded to three equivalent Sm and nine Al atoms to form a mixture of corner and face-sharing AlSm3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗