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DOE OSTI2020

Materials Data on Ho5Mg by Materials Project

MgHo5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ho atoms to form MgHo12 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with six equivalent MgHo12 cuboctahedra, edges with twelve HoHo10Mg2 cuboctahedra, and faces with twenty HoHo10Mg2 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.53 Å) Mg–Ho bond lengths. There are eight inequivalent Ho sites. In the first Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the second Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the third Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.57 Å. In the fourth Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.41–3.53 Å. In the fifth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. The Ho–Ho bond length is 3.41 Å. In the sixth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.47–3.57 Å. In the seventh Ho site, Ho is bonded to three equivalent Mg and nine Ho atoms to form HoHo9Mg3 cuboctahedra that share corners with six equivalent MgHo12 cuboctahedra, corners with twelve equivalent HoHo9Mg3 cuboctahedra, edges with eighteen HoHo10Mg2 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. All Ho–Mg bond lengths are 3.53 Å. There are one shorter (3.47 Å) and three longer (3.53 Å) Ho–Ho bond lengths. In the eighth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo10Mg2 cuboctahedra, edges with four equivalent MgHo12 cuboctahedra, edges with fourteen HoHo9Mg3 cuboctahedra, faces with four equivalent MgHo12 cuboctahedra, and faces with sixteen HoHo10Mg2 cuboctahedra. Both Ho–Mg bond lengths are 3.43 Å. There are two shorter (3.41 Å) and one longer (3.47 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9Er3(MnBi2)2 by Materials Project

Er3Ho9(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. There are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.24 Å. All Ho–Bi bond lengths are 3.32 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.88 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Ho–Bi bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the sixth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the seventh Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the eighth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the ninth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Er and seven Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to one Er and eight Ho atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four Er and five Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHo3Ni4 by Materials Project

Ho3SmNi4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the fourth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.96 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.95 Å. In the sixth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.95 Å. In the seventh Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.95 Å. In the eighth Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.96 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–2.93 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.86–2.94 Å. In the third Sm site, Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.86–2.94 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ho, four Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ho bond lengths are 2.90 Å. Both Ni–Ni bond lengths are 2.55 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.55 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ni atoms. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) Ni–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho14Ge23 by Materials Project

Ho14Ge23 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.93–3.22 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.07 Å. In the third Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.47 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.06 Å. In the fifth Ho site, Ho is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.25 Å. In the sixth Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.94–3.47 Å. In the seventh Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.92–3.46 Å. In the eighth Ho site, Ho is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.96–3.42 Å. There are twelve inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Ho and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to five Ho and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms. The Ge–Ge bond length is 2.56 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. The Ge–Ge bond length is 2.64 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to five Ho and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. The Ge–Ge bond length is 2.60 Å. In the eleventh Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Ga2Cu)2 by Materials Project

Ho3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.91 Å. There are a spread of Ho–Ga bond distances ranging from 3.00–3.35 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.94 Å) and three longer (3.12 Å) Ho–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.35 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.95 Å) and three longer (3.13 Å) Ho–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.36 Å) Ho–Ga bond lengths. In the fifth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.15 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.33 Å. In the sixth Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.16 Å. There are a spread of Ho–Ga bond distances ranging from 2.96–3.33 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.51 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.52 Å) and one longer (3.17 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. All Cu–Cu bond lengths are 2.51 Å. The Cu–Ga bond length is 3.23 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. The Cu–Ga bond length is 3.24 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7(TeAu)2 by Materials Project

Ho7(AuTe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.95 Å. There are one shorter (3.07 Å) and two longer (3.19 Å) Ho–Te bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.23 Å. In the third Ho site, Ho is bonded in a 2-coordinate geometry to three Au and one Te atom. There are two shorter (2.92 Å) and one longer (3.50 Å) Ho–Au bond lengths. The Ho–Te bond length is 3.12 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Au and two equivalent Te atoms. There are two shorter (2.97 Å) and one longer (3.77 Å) Ho–Au bond lengths. Both Ho–Te bond lengths are 3.18 Å. In the fifth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.00 Å. Both Ho–Te bond lengths are 3.19 Å. In the sixth Ho site, Ho is bonded in a 5-coordinate geometry to two equivalent Au and three Te atoms. Both Ho–Au bond lengths are 2.94 Å. There are one shorter (3.09 Å) and two longer (3.25 Å) Ho–Te bond lengths. In the seventh Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.08 Å. Both Ho–Te bond lengths are 3.22 Å. In the eighth Ho site, Ho is bonded in a square co-planar geometry to two equivalent Au and two equivalent Te atoms. Both Ho–Au bond lengths are 3.22 Å. Both Ho–Te bond lengths are 3.08 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to nine Ho atoms. In the second Au site, Au is bonded in a 7-coordinate geometry to seven Ho atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20In40Rh19 by Materials Project

Ho20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Ho–Rh bond lengths are 3.00 Å. There are four shorter (3.28 Å) and four longer (3.46 Å) Ho–In bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.02 Å) and two longer (3.05 Å) Ho–Rh bond lengths. There are two shorter (3.34 Å) and six longer (3.35 Å) Ho–In bond lengths. In the third Ho site, Ho is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Ho–Rh bond distances ranging from 3.06–3.58 Å. There are a spread of Ho–In bond distances ranging from 3.18–3.73 Å. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Ho–Rh bond lengths are 2.90 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.40 Å. In the fifth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Ho–Rh bond lengths are 2.93 Å. There are a spread of Ho–In bond distances ranging from 3.11–3.44 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Ho and five In atoms. There are a spread of Rh–In bond distances ranging from 2.82–2.86 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.98 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.88 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.88 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.89 Å) Rh–In bond lengths. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to three Ho and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.97 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ho, two Rh, and one In atom. The In–In bond length is 3.23 Å. In the second In site, In is bonded in a 3-coordinate geometry to two equivalent Ho, three Rh, and one In atom. The In–In bond length is 3.22 Å. In the third In site, In is bonded in a 3-coordinate geometry to four Ho and three Rh atoms. In the fourth In site, In is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Rh atoms. In the fifth In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the sixth In site, In is bonded in a 3-coordinate geometry to six Ho and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Ho, three Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the eighth In site, In is bonded in a 2-coordinate geometry to five Ho, three Rh, and five In atoms. Both In–In bond lengths are 3.25 Å. In the ninth In site, In is bonded in a 7-coordinate geometry to five Ho, three Rh, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Cd45 by Materials Project

Ho11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.39 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.16–3.80 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Ho–Cd bond lengths. In the fourth Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Ho site, Ho is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.11 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Ho and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Ho and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.27 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ho and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Ho and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Ho and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Ho and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.45 Å) Cd–Ho bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Cl11 by Materials Project

Ho5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.68–3.13 Å. In the second Ho site, Ho is bonded to seven Cl atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.63–2.93 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.62–3.30 Å. In the fourth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.61–3.01 Å. In the fifth Ho site, Ho is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–3.21 Å. In the sixth Ho site, Ho is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Ho–Cl bond distances ranging from 2.65–2.97 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Ho atoms. In the second Cl site, Cl is bonded to four Ho atoms to form distorted corner-sharing ClHo4 trigonal pyramids. In the third Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two Ho atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ho atoms. In the sixth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms. In the seventh Cl site, Cl is bonded in a 3-coordinate geometry to three Ho atoms. In the eighth Cl site, Cl is bonded in a trigonal planar geometry to three Ho atoms. In the ninth Cl site, Cl is bonded in a distorted T-shaped geometry to three Ho atoms. In the tenth Cl site, Cl is bonded to four Ho atoms to form a mixture of distorted edge and corner-sharing ClHo4 tetrahedra. In the eleventh Cl site, Cl is bonded in a bent 120 degrees geometry to two Ho atoms. In the twelfth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(HoS2)11 by Materials Project

Pr4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.64–2.77 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.77 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.06 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, edges with five SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Pr atom. In the fourth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and an edgeedge with one SPrHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr3Ho2 trigonal bipyramids, edges with five SPr2Ho3 square pyramids, an edgeedge with one SPr3Ho2 trigonal bipyramid, and edges with two equivalent SPrHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, and edges with three SPr3Ho2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with six SPr2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SPr2Ho3 square pyramids, edges with six SPr2Ho3 trigonal bipyramids, and edges with three SPrHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Pr atom to form SPrHo3 trigonal pyramids that share corners with four SPr2Ho3 square pyramids, corners with two SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, edges with three SPr2Ho3 square pyramids, and edges with five SPr2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(HoS2)11 by Materials Project

Ce4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.65–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–S bond lengths are 2.74 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.05 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.36 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 trigonal bipyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with two SCeHo3 trigonal pyramids, an edgeedge with one SCe2Ho3 square pyramid, edges with five SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Ce atom. In the fourth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with six SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with two SCe2Ho3 trigonal bipyramids, and an edgeedge with one SCeHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with two equivalent SCe2Ho3 square pyramids, corners with four SCe3Ho2 trigonal bipyramids, corners with two equivalent SHo4 trigonal pyramids, edges with five SCe2Ho3 square pyramids, an edgeedge with one SCe3Ho2 trigonal bipyramid, and edges with two equivalent SCeHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Ce atoms to form SCe2Ho3 square pyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with four SCeHo3 trigonal pyramids, edges with four SCe2Ho3 square pyramids, edges with three SCe3Ho2 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the seventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with six SCe2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SCe2Ho3 square pyramids, edges with six SCe2Ho3 trigonal bipyramids, and edges with three SCeHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Ce atom to form SCeHo3 trigonal pyramids that share corners with four SCe2Ho3 square pyramids, corners with two SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, and edges with two equivalent SCe3Ho2 trigonal bipyramids. In the ninth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 square pyramids, corners with two equivalent SCe3Ho2 trigonal bipyramids, corners with three equivalent SHo4 trigonal pyramids, edges with two equivalent SCe2Ho3 square pyramids, and an edgeedge with one SCe3Ho2 trigonal bipyramid. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SCe2Ho3 trigonal bipyramids, corners with five SCeHo3 trigonal pyramids, edges with three SCe2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Ce atoms to form distorted SCe3Ho2 trigonal bipyramids that share corners with four SCe2Ho3 square pyramids, corners with two equivalent SCe2Ho3 trigonal bipyramids, corners with three SCeHo3 trigonal pyramids, edges with three SCe2Ho3 square pyramids, edges with five SCe2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ho by Materials Project

PrHoPr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the second Ho site, Ho is bonded to six equivalent Ho and six equivalent Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with six equivalent HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve equivalent PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.57 Å. In the third Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with three equivalent PrPr12 cuboctahedra, corners with nine HoPr6Ho6 cuboctahedra, edges with nine HoPr6Ho6 cuboctahedra, edges with fifteen PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr9Ho3 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. There are three shorter (3.57 Å) and three longer (3.63 Å) Ho–Pr bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ho and six Pr atoms to form HoPr6Ho6 cuboctahedra that share corners with twelve HoPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, edges with twelve PrPr6Ho6 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with twelve PrPr6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.65 Å. All Ho–Pr bond lengths are 3.63 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Pr atoms to form PrPr12 cuboctahedra that share corners with six HoPr6Ho6 cuboctahedra, corners with six equivalent PrPr12 cuboctahedra, edges with six HoPr6Ho6 cuboctahedra, edges with eighteen PrPr12 cuboctahedra, and faces with eighteen PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.65–3.72 Å. In the second Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fourth Pr site, Pr is bonded to three equivalent Ho and nine Pr atoms to form PrPr9Ho3 cuboctahedra that share corners with eighteen PrPr9Ho3 cuboctahedra, edges with six equivalent HoPr6Ho6 cuboctahedra, edges with twelve PrPr12 cuboctahedra, faces with six equivalent HoPr6Ho6 cuboctahedra, and faces with fourteen PrPr12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å. In the fifth Pr site, Pr is bonded to six Ho and six equivalent Pr atoms to form PrPr6Ho6 cuboctahedra that share corners with eighteen PrPr6Ho6 cuboctahedra, edges with six equivalent PrPr6Ho6 cuboctahedra, edges with twelve HoPr6Ho6 cuboctahedra, faces with eight PrPr6Ho6 cuboctahedra, and faces with twelve HoPr6Ho6 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Zr3(Ni4As3)4 by Materials Project

Ho5Zr3(Ni4As3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.03–3.33 Å. There are two shorter (2.96 Å) and four longer (3.01 Å) Ho–As bond lengths. In the second Ho site, Ho is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.03–3.33 Å. There are two shorter (2.95 Å) and four longer (3.01 Å) Ho–As bond lengths. In the third Ho site, Ho is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are six shorter (3.21 Å) and three longer (3.24 Å) Ho–Ni bond lengths. All Ho–As bond lengths are 2.97 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–2.98 Å. There are a spread of Zr–As bond distances ranging from 2.64–2.79 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.98 Å. There are one shorter (2.64 Å) and four longer (2.79 Å) Zr–As bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two Ho, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are one shorter (2.34 Å) and three longer (2.42 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.52 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ho and three As atoms. All Ni–As bond lengths are 2.26 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Ho and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, one Zr, and six Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, one Zr, and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho14Ag51 by Materials Project

Ag51Ho14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Ho–Ag bond distances ranging from 3.09–3.43 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Ho–Ag bond distances ranging from 3.07–3.36 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to fourteen Ag atoms. There are a spread of Ho–Ag bond distances ranging from 3.11–3.52 Å. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Ho–Ag bond distances ranging from 2.98–3.40 Å. In the fifth Ho site, Ho is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Ho–Ag bond distances ranging from 3.11–3.31 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Ho and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.80–2.94 Å. In the second Ag site, Ag is bonded to four Ho and eight Ag atoms to form a mixture of edge and face-sharing AgHo4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.75–2.92 Å. In the third Ag site, Ag is bonded to four Ho and eight Ag atoms to form a mixture of edge and face-sharing AgHo4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.82–2.92 Å. In the fourth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Ho and eight Ag atoms. All Ag–Ag bond lengths are 2.94 Å. In the fifth Ag site, Ag is bonded in a 11-coordinate geometry to four Ho and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.11 Å. In the sixth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Ho and eight Ag atoms. There are two shorter (2.80 Å) and six longer (2.92 Å) Ag–Ag bond lengths. In the seventh Ag site, Ag is bonded in a 12-coordinate geometry to four Ho and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.77–3.08 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to four Ho and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.10 Å. In the ninth Ag site, Ag is bonded in a 12-coordinate geometry to four Ho and eight Ag atoms. There are one shorter (2.80 Å) and one longer (2.97 Å) Ag–Ag bond lengths. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to four Ho and seven Ag atoms. There are one shorter (2.85 Å) and one longer (3.06 Å) Ag–Ag bond lengths. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Ho and seven Ag atoms. All Ag–Ag bond lengths are 2.90 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to four Ho and seven Ag atoms. The Ag–Ag bond length is 2.85 Å. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Ho and six Ag atoms. Both Ag–Ag bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Fe29Si5 by Materials Project

Ho4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Ho–Fe bond distances ranging from 2.87–3.26 Å. There are one shorter (3.06 Å) and one longer (3.32 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Ho–Fe bond distances ranging from 2.89–3.30 Å. The Ho–Si bond length is 3.04 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. There are one shorter (2.81 Å) and one longer (2.82 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.97 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.41–2.97 Å. In the fifth Fe site, Fe is bonded to two Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with twelve FeHo2Fe8Si2 cuboctahedra, edges with five FeHo2Fe8Si2 cuboctahedra, and faces with twelve FeHo3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.60 Å. There are one shorter (2.71 Å) and one longer (2.72 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.58 Å. Both Fe–Si bond lengths are 2.77 Å. In the seventh Fe site, Fe is bonded to three Ho, seven Fe, and two Si atoms to form distorted FeHo3Fe7Si2 cuboctahedra that share corners with sixteen FeHo2Fe8Si2 cuboctahedra, edges with seven FeHo3Fe8Si cuboctahedra, and faces with twelve FeHo2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.48 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.44 Å. The Fe–Si bond length is 2.54 Å. In the ninth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. The Fe–Si bond length is 2.54 Å. In the tenth Fe site, Fe is bonded to three Ho, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo3Fe7Si2 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.36 Å) and one longer (2.58 Å) Fe–Si bond lengths. In the eleventh Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FeHo3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.39 Å. The Fe–Si bond length is 2.57 Å. In the twelfth Fe site, Fe is bonded to three Ho, eight Fe, and one Si atom to form distorted FeHo3Fe8Si cuboctahedra that share corners with fifteen FeHo2Fe8Si2 cuboctahedra, edges with seven FeHo3Fe7Si2 cuboctahedra, and faces with twelve FeHo2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.41 Å. The Fe–Si bond length is 2.48 Å. In the thirteenth Fe site, Fe is bonded to two Ho, eight Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe8Si2 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.53 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with fourteen FeHo2Fe8Si2 cuboctahedra, edges with six FeHo3Fe7Si2 cuboctahedra, and faces with ten FeHo2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.46 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FeHo2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.52 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Ho, eight Fe, and two equivalent Si atoms to form distorted FeHo2Fe8Si2 cuboctahedra that share corners with sixteen FeHo2Fe8Si2 cuboctahedra, edges with six FeHo3Fe8Si cuboctahedra, and faces with ten FeHo3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.55 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.70 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Ho, eleven Fe, and two Si atoms. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Ho, twelve Fe, and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C by Materials Project

Ho2Fe17C crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted bent 120 degrees geometry to twelve Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 2.96–3.29 Å. Both Ho–C bond lengths are 2.49 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twenty Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.19 Å. In the third Ho site, Ho is bonded in a distorted bent 120 degrees geometry to ten Fe and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 2.96–3.38 Å. Both Ho–C bond lengths are 2.46 Å. In the fourth Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.98–3.32 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with ten FeHo2Fe10 cuboctahedra, a cornercorner with one CHo2Fe4 octahedra, edges with four FeHo3Fe9 cuboctahedra, faces with nine FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. In the second Fe site, Fe is bonded to two Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.64 Å. In the third Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.53–2.70 Å. The Fe–C bond length is 1.84 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.40–2.71 Å. The Fe–C bond length is 1.84 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.56–2.76 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.76 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.69 Å. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.66 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Ho, seven Fe, and one C atom. There are one shorter (2.48 Å) and one longer (2.50 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.92 Å. In the twelfth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with nine FeHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, edges with eight FeHo2Fe10 cuboctahedra, and faces with six FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. Both Fe–Fe bond lengths are 2.47 Å. In the thirteenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with eleven FeHo2Fe10 cuboctahedra, a cornercorner with one CHo2Fe4 octahedra, edges with five FeHo2Fe10 cuboctahedra, faces with nine FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 42°. In the fourteenth Fe site, Fe is bonded to three Ho and nine Fe atoms to form distorted FeHo3Fe9 cuboctahedra that share corners with fifteen FeHo2Fe10 cuboctahedra, edges with four FeHo2Fe10 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. C is bonded to two Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, and faces with eight FeHo3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Mg by Materials Project

MgHo5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to ten Ho atoms to form distorted MgHo10 cuboctahedra that share corners with four equivalent MgHo10 cuboctahedra, corners with twenty HoHo8Mg4 cuboctahedra, edges with ten HoHo12 cuboctahedra, faces with four equivalent MgHo10 cuboctahedra, and faces with sixteen HoHo12 cuboctahedra. There are a spread of Mg–Ho bond distances ranging from 3.44–3.55 Å. There are five inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ho atoms to form HoHo12 cuboctahedra that share corners with eighteen HoHo12 cuboctahedra, edges with eight equivalent MgHo10 cuboctahedra, edges with ten HoHo10Mg2 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.44–3.57 Å. In the second Ho site, Ho is bonded to four equivalent Mg and eight Ho atoms to form HoHo8Mg4 cuboctahedra that share corners with four equivalent MgHo10 cuboctahedra, corners with eighteen HoHo12 cuboctahedra, edges with fourteen HoHo12 cuboctahedra, faces with four equivalent MgHo10 cuboctahedra, and faces with sixteen HoHo12 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.44–3.55 Å. In the third Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eighteen HoHo12 cuboctahedra, edges with eighteen HoHo12 cuboctahedra, faces with six equivalent MgHo10 cuboctahedra, and faces with fourteen HoHo12 cuboctahedra. There are four shorter (3.45 Å) and two longer (3.55 Å) Ho–Ho bond lengths. In the fourth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eight equivalent MgHo10 cuboctahedra, corners with twelve HoHo10Mg2 cuboctahedra, an edgeedge with one MgHo10 cuboctahedra, edges with fifteen HoHo12 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. There are two shorter (3.52 Å) and two longer (3.55 Å) Ho–Ho bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mg and ten Ho atoms to form HoHo10Mg2 cuboctahedra that share corners with eight equivalent MgHo10 cuboctahedra, corners with twelve HoHo10Mg2 cuboctahedra, an edgeedge with one MgHo10 cuboctahedra, edges with fifteen HoHo8Mg4 cuboctahedra, faces with two equivalent MgHo10 cuboctahedra, and faces with eighteen HoHo12 cuboctahedra. Both Ho–Ho bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗