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DOE OSTI2020

Materials Data on HoCo3 by Materials Project

HoCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Ho–Co bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ho–Co bond distances ranging from 2.86–3.08 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ho and six equivalent Co atoms to form CoHo6Co6 cuboctahedra that share corners with twelve equivalent CoHo5Co7 cuboctahedra, edges with six equivalent CoHo6Co6 cuboctahedra, and faces with eighteen equivalent CoHo5Co7 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Co atoms. There are three shorter (2.42 Å) and three longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to five Ho and seven Co atoms to form CoHo5Co7 cuboctahedra that share corners with seventeen CoHo6Co6 cuboctahedra, edges with eight equivalent CoHo5Co7 cuboctahedra, and faces with fourteen CoHo6Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.50 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe3 by Materials Project

HoFe3 crystallizes in the trigonal R-3m 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 eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Ho–Fe bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ho and six equivalent Fe atoms to form FeHo6Fe6 cuboctahedra that share corners with twelve equivalent FeHo5Fe7 cuboctahedra, edges with six equivalent FeHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Fe atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Ho and seven Fe atoms to form FeHo5Fe7 cuboctahedra that share corners with seventeen FeHo6Fe6 cuboctahedra, edges with eight equivalent FeHo5Fe7 cuboctahedra, and faces with fourteen FeHo6Fe6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ge5 by Materials Project

Ho3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.95–3.47 Å. In the second 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 2.94–3.46 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho and three Ge atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho8Mg12Zn61 by Materials Project

Mg12Ho8Zn61 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to one Mg, two equivalent Ho, and twelve Zn atoms. The Mg–Mg bond length is 3.29 Å. Both Mg–Ho bond lengths are 3.37 Å. There are a spread of Mg–Zn bond distances ranging from 2.92–3.29 Å. Ho is bonded in a 12-coordinate geometry to three equivalent Mg, one Ho, and twelve Zn atoms. The Ho–Ho bond length is 3.09 Å. There are a spread of Ho–Zn bond distances ranging from 2.94–3.19 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.80 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mg, two equivalent Ho, and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.02 Å. In the third Zn site, Zn is bonded to two equivalent Mg, two equivalent Ho, and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnHo2Mg2Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–3.01 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve equivalent Zn atoms. In the fifth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnMg4Zn8 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.71 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Mg and eleven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5NiPb3 by Materials Project

Ho5NiPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Ho–Ni bond lengths are 2.74 Å. There are a spread of Ho–Pb bond distances ranging from 3.18–3.66 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ho–Pb bond lengths are 3.25 Å. Ni is bonded to six equivalent Ho atoms to form face-sharing NiHo6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
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Materials Data on RbHoHS2O9 by Materials Project

RbHoHS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.31 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.58 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one H atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ho, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Rb and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ho4Ga16Co3 by Materials Project

Ho4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with two equivalent GaHo4Ga8 cuboctahedra, faces with two equivalent GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Ho–Ga bond distances ranging from 2.99–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.42 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent HoGa12 cuboctahedra, a faceface with one GaHo4Ga8 cuboctahedra, and faces with four equivalent HoGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.87 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. There are one shorter (2.81 Å) and one longer (2.96 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Ho2Ga3(Fe7C)2 by Materials Project

Ho2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Ho–Fe bond distances ranging from 3.03–3.31 Å. There are two shorter (3.32 Å) and one longer (3.38 Å) Ho–Ga bond lengths. Both Ho–C bond lengths are 2.51 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.32–2.78 Å. There are one shorter (2.65 Å) and two longer (2.66 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Ho, seven Fe, and two equivalent Ga atoms to form FeHo3Ga2Fe7 cuboctahedra that share corners with four equivalent FeHo3Ga2Fe7 cuboctahedra, corners with five GaHo2Fe10 cuboctahedra, corners with four equivalent CHo2Fe4 octahedra, an edgeedge with one FeHo3Ga2Fe7 cuboctahedra, edges with three GaHo2Fe10 cuboctahedra, a faceface with one FeHo3Ga2Fe7 cuboctahedra, faces with three GaHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.60 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.61 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.51 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.84 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Ho and ten Fe atoms to form distorted GaHo2Fe10 cuboctahedra that share corners with four equivalent GaHo2Fe10 cuboctahedra, corners with six equivalent FeHo3Ga2Fe7 cuboctahedra, edges with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with four equivalent GaHo2Fe10 cuboctahedra, and faces with four equivalent CHo2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Ho and ten Fe atoms to form distorted GaHo2Fe10 cuboctahedra that share corners with two equivalent FeHo3Ga2Fe7 cuboctahedra, corners with four GaHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, faces with four GaHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with two equivalent GaHo2Fe10 cuboctahedra, corners with four equivalent FeHo3Ga2Fe7 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, faces with two equivalent FeHo3Ga2Fe7 cuboctahedra, and faces with four GaHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl7Fe5 by Materials Project

HoFe5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to ten Fe and ten Al atoms. There are a spread of Ho–Fe bond distances ranging from 3.19–3.33 Å. There are a spread of Ho–Al bond distances ranging from 2.88–3.19 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, three Fe, and seven Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.48–2.66 Å. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Al atoms to form distorted edge-sharing FeHo2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.61–2.69 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ho, four equivalent Fe, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 7-coordinate geometry to one Ho, six Fe, and three Al atoms. Both Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ho, five Fe, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.80 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, four equivalent Fe, and six Al atoms. Both Al–Al bond lengths are 2.69 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, five Fe, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZnSn by Materials Project

HoZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Ho–Zn bond lengths are 2.98 Å. All Ho–Sn bond lengths are 3.39 Å. In the second Ho site, Ho is bonded to six equivalent Sn atoms to form distorted edge-sharing HoSn6 octahedra. All Ho–Sn bond lengths are 3.14 Å. Zn is bonded in a 10-coordinate geometry to three equivalent Ho and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.72 Å. Sn is bonded in a 6-coordinate geometry to six Ho and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HoTiFe11 by Materials Project

HoFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ho–Ti bond length is 3.16 Å. There are a spread of Ho–Fe bond distances ranging from 2.95–3.26 Å. Ti is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with twelve FeHo2TiFe9 cuboctahedra, edges with five FeHo2Fe10 cuboctahedra, and faces with eight FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, edges with six FeHo2Fe10 cuboctahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Ti, and eight Fe atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Fe atoms. There are two shorter (2.62 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHoS2O9 by Materials Project

RbHoS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Ho, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ho, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Ho atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga8Fe by Materials Project

Ho2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with four equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent GaHo4Ga8 cuboctahedra, and faces with five equivalent HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.99–3.03 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent Ga atoms. All Ga–Ga bond lengths are 3.07 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra, edges with four equivalent HoGa12 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with five equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.54 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. Both Ga–Ga bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe5P3 by Materials Project

HoFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.11 Å. There are a spread of Ho–P bond distances ranging from 2.78–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.30 Å. In the third Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Ho and four P atoms to form distorted FeHoP4 tetrahedra that share corners with nine FeHo3P4 tetrahedra, edges with five FeHoP4 tetrahedra, and faces with two equivalent FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MgGe4 by Materials Project

MgHo4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.14 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.30 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.84–3.05 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Ho, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Ho, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Li(HoGe)4 by Materials Project

Ho4LiGe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.70–3.17 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.38 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.85–3.03 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Ho, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Ho, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo(SO5)2 by Materials Project

KHo(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.62–3.30 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Ho atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ho, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Ho, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Ho atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe11Re by Materials Project

HoReFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to one Re and nineteen Fe atoms. The Ho–Re bond length is 3.10 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.24 Å. Re is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Re–Fe bond distances ranging from 2.37–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Re, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeHo2Fe9Re cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe10 cuboctahedra. There are four shorter (2.60 Å) and two longer (2.70 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Ho, two equivalent Re, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe8Re2 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ho, one Re, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe9Re cuboctahedra. All Fe–Fe bond lengths are 2.61 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, one Re, and twelve Fe atoms. All Fe–Fe bond lengths are 2.88 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å.

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