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DOE OSTI2020

Materials Data on HoSnPt by Materials Project

HoPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. All Ho–Pt bond lengths are 3.04 Å. There are two shorter (3.22 Å) and four longer (3.34 Å) Ho–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.82 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInNi by Materials Project

HoNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.93 Å) and one longer (3.06 Å) Ho–Ni bond lengths. There are two shorter (3.12 Å) and four longer (3.27 Å) Ho–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Ni–In bond lengths are 2.82 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Al3Si2 by Materials Project

Ho2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Ho–Al bond distances ranging from 3.02–3.24 Å. There are a spread of Ho–Si bond distances ranging from 2.87–3.00 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Ho and two equivalent Si atoms. Both Al–Si bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and two equivalent Si atoms. Both Al–Si bond lengths are 2.72 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ho, three Al, and one Si atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInAu by Materials Project

HoAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.09 Å) and one longer (3.13 Å) Ho–Au bond lengths. There are two shorter (3.27 Å) and four longer (3.39 Å) Ho–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Au–In bond lengths are 2.85 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Au–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to six equivalent Ho and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl2 by Materials Project

HoAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Al atoms. All Ho–Ho bond lengths are 3.40 Å. All Ho–Al bond lengths are 3.25 Å. Al is bonded to six equivalent Ho and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlHo6Al6 cuboctahedra. All Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
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Materials Data on HoInPd by Materials Project

HoPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.14 Å) Ho–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Ho–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Pd–In bond lengths are 2.90 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Pd–In bond lengths are 2.78 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSi2Ni by Materials Project

HoNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Ho–Ni bond lengths are 3.03 Å. There are a spread of Ho–Si bond distances ranging from 3.00–3.10 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.26 Å) and four longer (2.32 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Ho and four equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ho, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCoSn2 by Materials Project

HoCoSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to four equivalent Co and six Sn atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Ho–Co bond lengths. There are four shorter (3.10 Å) and two longer (3.26 Å) Ho–Sn bond lengths. Co is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Sn atoms. There are two shorter (2.53 Å) and two longer (2.66 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two equivalent Ho and two equivalent Sn atoms to form distorted corner-sharing SnHo2Sn2 tetrahedra. Both Sn–Sn bond lengths are 2.91 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho11Te16ClO48 by Materials Project

Ho11Te16O48Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.54 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.75 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.57 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.54 Å. In the fifth Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.37 Å. In the sixth Ho3+ site, Ho3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.45 Å. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. In the second Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.95 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.62 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.92–2.37 Å. The Te–Cl bond length is 2.89 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. All Te–O bond lengths are 1.91 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.93 Å) Te–O bond length. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. In the eighth Te4+ site, Te4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two Te4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Ho3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Te4+ atom. Cl1- is bonded in a linear geometry to two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrHo3 by Materials Project

Ho3Pr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Pr atoms to form HoPr4Ho8 cuboctahedra that share corners with twelve equivalent HoPr4Ho8 cuboctahedra, edges with eight equivalent PrHo12 cuboctahedra, edges with sixteen equivalent HoPr4Ho8 cuboctahedra, faces with four equivalent PrHo12 cuboctahedra, and faces with fourteen equivalent HoPr4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.58 Å. All Ho–Pr bond lengths are 3.58 Å. Pr is bonded to twelve equivalent Ho atoms to form PrHo12 cuboctahedra that share corners with twelve equivalent PrHo12 cuboctahedra, edges with twenty-four equivalent HoPr4Ho8 cuboctahedra, faces with six equivalent PrHo12 cuboctahedra, and faces with twelve equivalent HoPr4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Se3N by Materials Project

Ho3NSe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Ho–N bond length is 2.23 Å. There are a spread of Ho–Se bond distances ranging from 2.86–3.03 Å. In the second Ho3+ site, Ho3+ is bonded to one N3- and five Se2- atoms to form distorted HoSe5N octahedra that share a cornercorner with one HoSe4N2 octahedra and edges with six HoSe5N octahedra. The corner-sharing octahedral tilt angles are 10°. The Ho–N bond length is 2.24 Å. There are a spread of Ho–Se bond distances ranging from 2.83–2.93 Å. In the third Ho3+ site, Ho3+ is bonded to two equivalent N3- and four Se2- atoms to form a mixture of distorted edge and corner-sharing HoSe4N2 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Ho–N bond lengths are 2.27 Å. There are a spread of Ho–Se bond distances ranging from 2.89–2.99 Å. N3- is bonded to four Ho3+ atoms to form NHo4 tetrahedra that share corners with seven SeHo5 square pyramids, edges with three SeHo5 square pyramids, and an edgeedge with one NHo4 tetrahedra. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted SeHo5 square pyramids that share corners with two equivalent SeHo5 square pyramids, corners with three equivalent NHo4 tetrahedra, edges with five SeHo5 square pyramids, and edges with two equivalent NHo4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ atoms. In the third Se2- site, Se2- is bonded to five Ho3+ atoms to form SeHo5 square pyramids that share corners with two equivalent SeHo5 square pyramids, corners with four equivalent NHo4 tetrahedra, edges with five SeHo5 square pyramids, and an edgeedge with one NHo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3TaO7 by Materials Project

Ho3TaO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent HoO6 octahedra and corners with two TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ho–O bond distances ranging from 2.16–2.40 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent HoO6 octahedra and corners with two TaO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ho–O bond distances ranging from 2.17–2.41 Å. In the third Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.15–2.72 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.15–2.80 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.71 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.68 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four O2- atoms to form distorted TaO4 tetrahedra that share corners with two HoO6 octahedra and a cornercorner with one TaO5 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted TaO5 tetrahedra that share corners with two HoO6 octahedra and a cornercorner with one TaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Ta–O bond distances ranging from 1.90–2.47 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms. In the third O2- site, O2- is bonded to four Ho3+ atoms to form corner-sharing OHo4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ho3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAgGe by Materials Project

HoAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ag and six equivalent Ge atoms. There are one shorter (2.91 Å) and four longer (3.05 Å) Ho–Ag bond lengths. There are two shorter (3.21 Å) and four longer (3.29 Å) Ho–Ge bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Ge atoms. All Ag–Ge bond lengths are 2.72 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ge atoms. All Ag–Ge bond lengths are 2.85 Å. Ge is bonded in a distorted q6 geometry to six equivalent Ho and four Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoBO3 by Materials Project

HoBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.32–2.48 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.49 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.49 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.70 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.18–2.51 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.57 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.56 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ho3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ho3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ho3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3In by Materials Project

Ho3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent In atoms to form distorted HoHo8In4 cuboctahedra that share corners with twelve equivalent HoHo8In4 cuboctahedra, edges with eight equivalent InHo12 cuboctahedra, edges with sixteen equivalent HoHo8In4 cuboctahedra, faces with four equivalent InHo12 cuboctahedra, and faces with fourteen equivalent HoHo8In4 cuboctahedra. All Ho–Ho bond lengths are 3.41 Å. All Ho–In bond lengths are 3.41 Å. In is bonded to twelve equivalent Ho atoms to form InHo12 cuboctahedra that share corners with twelve equivalent InHo12 cuboctahedra, edges with twenty-four equivalent HoHo8In4 cuboctahedra, faces with six equivalent InHo12 cuboctahedra, and faces with twelve equivalent HoHo8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCoSi2 by Materials Project

HoCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Ho–Co bond lengths are 3.05 Å. There are a spread of Ho–Si bond distances ranging from 3.01–3.15 Å. Co is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Ho and four equivalent Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ho, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2S3 by Materials Project

Ho2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with six HoS7 pentagonal bipyramids, and a faceface with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ho–S bond distances ranging from 2.72–2.95 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four HoS6 octahedra, corners with five HoS7 pentagonal bipyramids, edges with four equivalent HoS6 octahedra, and a faceface with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ho–S bond distances ranging from 2.68–2.83 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four HoS6 octahedra, corners with two HoS7 pentagonal bipyramids, edges with three HoS6 octahedra, and edges with four HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Ho–S bond distances ranging from 2.68–2.85 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four HoS6 octahedra, corners with three HoS7 pentagonal bipyramids, edges with three HoS6 octahedra, and edges with four HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Ho–S bond distances ranging from 2.63–2.82 Å. In the fifth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with five HoS6 octahedra, edges with four HoS6 octahedra, edges with four equivalent HoS7 pentagonal bipyramids, and a faceface with one HoS6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ho–S bond distances ranging from 2.68–2.93 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with six HoS7 pentagonal bipyramids, and a faceface with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ho–S bond distances ranging from 2.72–2.94 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ atoms to form SHo4 trigonal pyramids that share a cornercorner with one SHo5 square pyramid, corners with three equivalent SHo4 tetrahedra, corners with two equivalent SHo5 trigonal bipyramids, corners with two equivalent SHo4 trigonal pyramids, edges with three equivalent SHo5 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with two equivalent SHo5 square pyramids, corners with three SHo5 trigonal bipyramids, corners with six SHo4 trigonal pyramids, an edgeedge with one SHo5 square pyramid, edges with two equivalent SHo5 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the third S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with two equivalent SHo5 square pyramids, corners with five SHo5 trigonal bipyramids, corners with six SHo4 trigonal pyramids, an edgeedge with one SHo5 trigonal bipyramid, and edges with four SHo4 trigonal pyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with five SHo4 trigonal pyramids, edges with two equivalent SHo5 square pyramids, an edgeedge with one SHo4 tetrahedra, edges with two equivalent SHo5 trigonal bipyramids, and edges with three equivalent SHo4 trigonal pyramids. In the fifth S2- site, S2- is bonded to five Ho3+ atoms to form SHo5 square pyramids that share a cornercorner with one SHo4 tetrahedra, corners with seven SHo4 trigonal pyramids, edges with two equivalent SHo5 square pyramids, edges with two equivalent SHo4 tetrahedra, edges with two equivalent SHo5 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ atoms. In the seventh S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share a cornercorner with one SHo5 square pyramid, corners with two equivalent SHo4 tetrahedra, corners with four equivalent SHo5 trigonal bipyramids, corners with four SHo4 trigonal pyramids, edges with two equivalent SHo5 square pyramids, edges with two equivalent SHo4 tetrahedra, and an edgeedge with one SHo5 trigonal bipyramid. In the eighth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with two equivalent SHo5 square pyramids, a cornercorner with one SHo4 tetrahedra, corners with two equivalent SHo5 trigonal bipyramids, corners with eight SHo4 trigonal pyramids, and edges with three equivalent SHo5 trigonal bipyramids. In the ninth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with seven SHo4 trigonal pyramids, edges with four equivalent SHo5 trigonal bipyramids, and edges with six SHo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2NiAs2 by Materials Project

Ho2NiAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to three equivalent Ni and six As atoms. All Ho–Ni bond lengths are 3.02 Å. There are three shorter (2.89 Å) and three longer (3.02 Å) Ho–As bond lengths. Ni is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent As atoms. All Ni–As bond lengths are 2.37 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Ni atoms. In the second As site, As is bonded to six equivalent Ho atoms to form edge-sharing AsHo6 octahedra.

36 MATERIALS SCIENCE↗