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DOE OSTI2020

Materials Data on Ho13(Mg2Zn27)2 by Materials Project

Ho13(Mg2Zn27)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three equivalent Ho and twelve Zn atoms. All Mg–Ho bond lengths are 3.11 Å. There are six shorter (2.82 Å) and six longer (3.15 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.61–2.71 Å. There are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.01–3.22 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Mg and fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.00–3.29 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to thirteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.96–3.24 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Ho–Zn bond distances ranging from 2.88–3.49 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ho and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.90 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to two Mg, three Ho, and three Zn atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to three Ho and six Zn atoms. There are two shorter (2.55 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded to two equivalent Ho and ten Zn atoms to form face-sharing ZnHo2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.77 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Ho and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.97 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Mg, four Ho, and five Zn atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Ho and six equivalent Zn atoms. In the eighth Zn site, Zn is bonded to three equivalent Ho and nine Zn atoms to form face-sharing ZnHo3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the ninth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, three Ho, and five Zn atoms. In the tenth Zn site, Zn is bonded in a 1-coordinate geometry to one Mg, four Ho, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho15Si9C by Materials Project

Ho15Si9C crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to four Si and two equivalent C atoms. There are a spread of Ho–Si bond distances ranging from 2.99–3.34 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Ho–C bond lengths. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.92 Å) and one longer (3.16 Å) Ho–Si bond lengths. In the third Ho site, Ho is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Ho–Si bond distances ranging from 2.91–3.53 Å. In the fourth Ho site, Ho is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ho–Si bond distances ranging from 2.97–3.08 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ho atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Ho atoms. C is bonded to six equivalent Ho atoms to form face-sharing CHo6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHoSn by Materials Project

LiHoSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Ho and four Sn atoms. There are a spread of Li–Ho bond distances ranging from 3.11–3.40 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.23 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Ho and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.48 Å) Li–Ho bond lengths. There are three shorter (2.75 Å) and one longer (2.88 Å) Li–Sn bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.17–3.37 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.35 Å) Ho–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Ho atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Si3Rh by Materials Project

Ho2RhSi3 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 to twelve equivalent Si atoms to form HoSi12 cuboctahedra that share edges with twelve equivalent HoSi8Rh4 cuboctahedra and faces with eight HoSi12 cuboctahedra. All Ho–Si bond lengths are 3.07 Å. In the second Ho site, Ho is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of distorted face and edge-sharing HoSi8Rh4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.15 Å) Ho–Rh bond lengths. There are four shorter (3.02 Å) and four longer (3.11 Å) Ho–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Si atoms. All Rh–Si bond lengths are 2.37 Å. Si is bonded in a 1-coordinate geometry to six Ho, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCl2 by Materials Project

HoCl2 is zeta iron carbide structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded to six equivalent Cl atoms to form a mixture of corner and edge-sharing HoCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.73 Å) and four longer (2.75 Å) Ho–Cl bond lengths. Cl is bonded in a 3-coordinate geometry to three equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoBr2 by Materials Project

HoBr2 is trigonal omega-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded to six equivalent Br atoms to form a mixture of corner and edge-sharing HoBr6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.88 Å) and two longer (2.91 Å) Ho–Br bond lengths. Br is bonded in a 3-coordinate geometry to three equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Si3Pd by Materials Project

Ho2PdSi3 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 to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing HoSi8Pd4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.18 Å) Ho–Pd bond lengths. There are four shorter (3.03 Å) and four longer (3.13 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing HoSi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.08 Å) Ho–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Si atoms. All Pd–Si bond lengths are 2.41 Å. Si is bonded in a 1-coordinate geometry to six Ho, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Fe2Ge)2 by Materials Project

HoFe4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to twelve equivalent Fe and six equivalent Ge atoms. There are four shorter (3.17 Å) and eight longer (3.27 Å) Ho–Fe bond lengths. There are two shorter (2.91 Å) and four longer (2.94 Å) Ho–Ge bond lengths. Fe is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Ge atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Fe–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Si3 by Materials Project

Ho5Si3 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 3-coordinate geometry to five equivalent Si atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.41 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ho–Si bond lengths are 3.03 Å. Si is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Al by Materials Project

AlHo2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Ho–Al bond distances ranging from 3.06–3.41 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Ho–Al bond distances ranging from 3.14–3.54 Å. Al is bonded in a 10-coordinate geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Au by Materials Project

Ho2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to five equivalent Au atoms. There are a spread of Ho–Au bond distances ranging from 2.94–3.63 Å. In the second Ho site, Ho is bonded to four equivalent Au atoms to form a mixture of edge and corner-sharing HoAu4 tetrahedra. There are a spread of Ho–Au bond distances ranging from 2.89–3.05 Å. Au is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Rh3 by Materials Project

Ho5Rh3 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 3-coordinate geometry to five equivalent Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.86–3.38 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Ho–Rh bond lengths are 2.97 Å. Rh is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4InIr by Materials Project

Ho4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Ho–Ir bond lengths are 3.45 Å. Both Ho–In bond lengths are 3.23 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Ho–Ir bond lengths are 2.84 Å. All Ho–In bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Ho–Ir bond lengths are 2.80 Å. Both Ho–In bond lengths are 3.47 Å. Ir is bonded in a 6-coordinate geometry to nine Ho atoms. In is bonded in a 12-coordinate geometry to nine Ho and three equivalent In atoms. All In–In bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4CdRh by Materials Project

Ho4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Ho–Rh bond lengths are 3.47 Å. Both Ho–Cd bond lengths are 3.25 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Ho–Rh bond lengths are 2.80 Å. Both Ho–Cd bond lengths are 3.48 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Ho–Rh bond lengths are 2.81 Å. All Ho–Cd bond lengths are 3.40 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4InRh by Materials Project

Ho4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Ho–Rh bond lengths are 3.47 Å. Both Ho–In bond lengths are 3.23 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Ho–Rh bond lengths are 2.82 Å. All Ho–In bond lengths are 3.43 Å. In the third Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Ho–Rh bond lengths are 2.81 Å. Both Ho–In bond lengths are 3.48 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms. In is bonded in a 12-coordinate geometry to nine Ho and three equivalent In atoms. All In–In bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4CdCo by Materials Project

Ho4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 3.41 Å. Both Ho–Cd bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 2.74 Å. Both Ho–Cd bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Ho–Co bond lengths are 2.76 Å. All Ho–Cd bond lengths are 3.42 Å. Co is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Ga3 by Materials Project

Ho5Ga3 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 3-coordinate geometry to five equivalent Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.02–3.54 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ho–Ga bond lengths are 3.07 Å. Ga is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4CdPt by Materials Project

Ho4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Ho–Pt bond lengths are 2.85 Å. All Ho–Cd bond lengths are 3.40 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 2.83 Å. Both Ho–Cd bond lengths are 3.50 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 3.51 Å. Both Ho–Cd bond lengths are 3.26 Å. Pt is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗