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DOE OSTI2020

Materials Data on Ho2Co12Ni5 by Materials Project

Ho2Co12Ni5 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 eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.94–3.20 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twelve Co and eight Ni atoms. There are six shorter (3.01 Å) and six longer (3.05 Å) Ho–Co bond lengths. There are two shorter (2.80 Å) and six longer (3.12 Å) Ho–Ni bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two Ho, six Co, and four Ni atoms to form distorted CoHo2Co6Ni4 cuboctahedra that share corners with four equivalent NiHo2Co8Ni2 cuboctahedra, corners with twenty CoHo2Co6Ni4 cuboctahedra, edges with two equivalent NiHo2Co8Ni2 cuboctahedra, edges with three CoHo3Co6Ni3 cuboctahedra, faces with four equivalent NiHo2Co8Ni2 cuboctahedra, and faces with seventeen CoHo2Co6Ni4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.30–2.53 Å. There are two shorter (2.38 Å) and two longer (2.67 Å) Co–Ni bond lengths. In the second Co site, Co is bonded to three Ho, six Co, and three Ni atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with five equivalent NiHo2Co8Ni2 cuboctahedra, corners with eighteen CoHo3Co6Ni3 cuboctahedra, edges with three equivalent NiHo2Co8Ni2 cuboctahedra, edges with seven CoHo3Co6Ni3 cuboctahedra, faces with two equivalent NiHo2Co8Ni2 cuboctahedra, and faces with eighteen CoHo2Co6Ni4 cuboctahedra. Both Co–Co bond lengths are 2.36 Å. There are two shorter (2.43 Å) and one longer (2.65 Å) Co–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ho, eight Co, and two equivalent Ni atoms to form NiHo2Co8Ni2 cuboctahedra that share corners with four equivalent NiHo2Co8Ni2 cuboctahedra, corners with eighteen CoHo3Co6Ni3 cuboctahedra, edges with ten CoHo3Co6Ni3 cuboctahedra, faces with six equivalent NiHo2Co8Ni2 cuboctahedra, and faces with twelve CoHo2Co6Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one Ho, nine Co, and four Ni atoms. The Ni–Ni bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyHo3 by Materials Project

Ho3Dy is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Dy atoms to form HoDy4Ho8 cuboctahedra that share corners with twelve equivalent HoDy4Ho8 cuboctahedra, edges with eight equivalent DyHo12 cuboctahedra, edges with sixteen HoDy4Ho8 cuboctahedra, faces with four equivalent DyHo12 cuboctahedra, and faces with fourteen HoDy4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Dy bond lengths are 3.53 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Dy atoms to form HoDy4Ho8 cuboctahedra that share corners with four equivalent HoDy4Ho8 cuboctahedra, corners with eight equivalent DyHo12 cuboctahedra, edges with twenty-four HoDy4Ho8 cuboctahedra, faces with six equivalent DyHo12 cuboctahedra, and faces with twelve HoDy4Ho8 cuboctahedra. All Ho–Dy bond lengths are 3.53 Å. Dy is bonded to twelve Ho atoms to form DyHo12 cuboctahedra that share corners with four equivalent DyHo12 cuboctahedra, corners with eight equivalent HoDy4Ho8 cuboctahedra, edges with eight equivalent DyHo12 cuboctahedra, edges with sixteen equivalent HoDy4Ho8 cuboctahedra, faces with four equivalent DyHo12 cuboctahedra, and faces with fourteen HoDy4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ga8Rh3 by Materials Project

Ho3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form distorted face-sharing HoGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.22 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.98 Å) and two longer (3.00 Å) Ho–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.16 Å) Ho–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ho and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Ho and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Ho, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.71 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Ho, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ho4HfAl15 by Materials Project

Ho4HfAl15 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight HoAl12 cuboctahedra, edges with twenty-four AlHo2Hf2Al8 cuboctahedra, a faceface with one HfAl12 cuboctahedra, faces with five HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.98–3.01 Å. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with twelve HoAl12 cuboctahedra, edges with twenty-four AlHo4Al8 cuboctahedra, faces with six HoAl12 cuboctahedra, and faces with twelve AlHo4Al8 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 2.98–3.00 Å. Hf is bonded to twelve Al atoms to form HfAl12 cuboctahedra that share corners with four equivalent HfAl12 cuboctahedra, corners with eight equivalent HoAl12 cuboctahedra, edges with twenty-four AlHo2Hf2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with twelve AlHo2Hf2Al8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.98 Å) Hf–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Hf and eight equivalent Al atoms to form AlHf4Al8 cuboctahedra that share corners with twelve AlHf4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen equivalent AlHo2Hf2Al8 cuboctahedra, faces with four equivalent HfAl12 cuboctahedra, and faces with fourteen AlHo2Hf2Al8 cuboctahedra. All Al–Al bond lengths are 2.91 Å. In the second Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHf4Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent HfAl12 cuboctahedra, edges with sixteen AlHo2Hf2Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHf4Al8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.02 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to two equivalent Ho, two equivalent Hf, and eight Al atoms to form distorted AlHo2Hf2Al8 cuboctahedra that share corners with twelve AlHo2Hf2Al8 cuboctahedra, edges with four equivalent HoAl12 cuboctahedra, edges with four equivalent HfAl12 cuboctahedra, edges with sixteen AlHf4Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent HfAl12 cuboctahedra, and faces with fourteen AlHf4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the fifth Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo2Hf2Al8 cuboctahedra, edges with eight HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å. In the sixth Al site, Al is bonded to four equivalent Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with twelve AlHo4Al8 cuboctahedra, edges with eight equivalent HoAl12 cuboctahedra, edges with sixteen AlHo4Al8 cuboctahedra, faces with four equivalent HoAl12 cuboctahedra, and faces with fourteen AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 2.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho12Si5S28 by Materials Project

Ho12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.99 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.98 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.04 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.68–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.05 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.65–3.08 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.24 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.24 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.23 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fourteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fifteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the sixteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-fourth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-sixth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-seventh S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbHo3 by Materials Project

Ho3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Tb atoms to form HoTb4Ho8 cuboctahedra that share corners with twelve equivalent HoTb4Ho8 cuboctahedra, edges with eight equivalent TbHo12 cuboctahedra, edges with sixteen HoTb4Ho8 cuboctahedra, faces with four equivalent TbHo12 cuboctahedra, and faces with fourteen HoTb4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Tb bond lengths are 3.53 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Tb atoms to form HoTb4Ho8 cuboctahedra that share corners with four equivalent HoTb4Ho8 cuboctahedra, corners with eight equivalent TbHo12 cuboctahedra, edges with twenty-four HoTb4Ho8 cuboctahedra, faces with six equivalent TbHo12 cuboctahedra, and faces with twelve HoTb4Ho8 cuboctahedra. All Ho–Tb bond lengths are 3.53 Å. Tb is bonded to twelve Ho atoms to form TbHo12 cuboctahedra that share corners with four equivalent TbHo12 cuboctahedra, corners with eight equivalent HoTb4Ho8 cuboctahedra, edges with eight equivalent TbHo12 cuboctahedra, edges with sixteen equivalent HoTb4Ho8 cuboctahedra, faces with four equivalent TbHo12 cuboctahedra, and faces with fourteen HoTb4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho12In3Fe2 by Materials Project

Ho12Fe2In3 crystallizes in the tetragonal I4/mmm 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 one Fe and three In atoms. The Ho–Fe bond length is 2.99 Å. There are a spread of Ho–In bond distances ranging from 3.15–3.77 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent In atoms. Both Ho–Fe bond lengths are 2.87 Å. Both Ho–In bond lengths are 3.50 Å. Fe is bonded in a 9-coordinate geometry to eight Ho and one Fe atom. The Fe–Fe bond length is 2.15 Å. There are two inequivalent In sites. In the first In site, In is bonded to twelve Ho atoms to form a mixture of distorted corner and face-sharing InHo12 cuboctahedra. In the second In site, In is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdHo3 by Materials Project

Ho3Gd is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Gd atoms to form HoGd4Ho8 cuboctahedra that share corners with twelve equivalent HoGd4Ho8 cuboctahedra, edges with eight equivalent GdHo12 cuboctahedra, edges with sixteen HoGd4Ho8 cuboctahedra, faces with four equivalent GdHo12 cuboctahedra, and faces with fourteen HoGd4Ho8 cuboctahedra. There are four shorter (3.54 Å) and four longer (3.57 Å) Ho–Ho bond lengths. All Ho–Gd bond lengths are 3.57 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Gd atoms to form HoGd4Ho8 cuboctahedra that share corners with four equivalent HoGd4Ho8 cuboctahedra, corners with eight equivalent GdHo12 cuboctahedra, edges with twenty-four HoGd4Ho8 cuboctahedra, faces with six equivalent GdHo12 cuboctahedra, and faces with twelve HoGd4Ho8 cuboctahedra. All Ho–Gd bond lengths are 3.54 Å. Gd is bonded to twelve Ho atoms to form GdHo12 cuboctahedra that share corners with four equivalent GdHo12 cuboctahedra, corners with eight equivalent HoGd4Ho8 cuboctahedra, edges with eight equivalent GdHo12 cuboctahedra, edges with sixteen equivalent HoGd4Ho8 cuboctahedra, faces with four equivalent GdHo12 cuboctahedra, and faces with fourteen HoGd4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Co17 by Materials Project

Ho2Co17 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 eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.93–3.25 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Ho–Co bond distances ranging from 2.88–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Ho and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.67 Å. In the second Co site, Co is bonded to two equivalent Ho and ten Co atoms to form CoHo2Co10 cuboctahedra that share corners with fourteen CoHo2Co10 cuboctahedra, edges with six equivalent CoHo3Co9 cuboctahedra, and faces with ten CoHo2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Ho and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.54 Å. In the fourth Co site, Co is bonded to three Ho and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoHo3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNi4B by Materials Project

HoNi4B crystallizes in the hexagonal P6/mmm 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 six equivalent Ni atoms. All Ho–Ni bond lengths are 2.86 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ho–Ni bond lengths are 2.87 Å. All Ho–B bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ho, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.48 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Ni2Sb by Materials Project

Ho5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted HoNi3Sb2 trigonal bipyramids that share corners with four equivalent HoNi4Sb2 octahedra, corners with twelve equivalent HoNi3Sb2 trigonal bipyramids, edges with seven equivalent HoNi3Sb2 trigonal bipyramids, faces with two equivalent HoNi4Sb2 octahedra, and a faceface with one HoNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.86 Å) and one longer (2.92 Å) Ho–Ni bond lengths. Both Ho–Sb bond lengths are 3.23 Å. In the second Ho site, Ho is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted HoNi4Sb2 octahedra that share corners with six equivalent HoNi4Sb2 octahedra, corners with sixteen equivalent HoNi3Sb2 trigonal bipyramids, and faces with eight equivalent HoNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Ho–Ni bond lengths are 2.97 Å. Both Ho–Sb bond lengths are 3.34 Å. Ni is bonded in a 9-coordinate geometry to eight Ho atoms. Sb is bonded in a distorted q6 geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6FeBi2 by Materials Project

Ho6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Ho–Fe bond lengths are 2.82 Å. Both Ho–Bi bond lengths are 3.29 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Ho–Fe bond length is 3.23 Å. All Ho–Bi bond lengths are 3.30 Å. Fe is bonded in a 9-coordinate geometry to nine Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6CoBi2 by Materials Project

Ho6CoBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Bi atoms. Both Ho–Co bond lengths are 2.81 Å. Both Ho–Bi bond lengths are 3.30 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Ho–Co bond length is 3.29 Å. All Ho–Bi bond lengths are 3.28 Å. Co is bonded in a 9-coordinate geometry to nine Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(GePd)4 by Materials Project

Ho3Pd4Ge4 crystallizes in the orthorhombic Immm 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 Pd and six Ge atoms. There are four shorter (3.06 Å) and two longer (3.12 Å) Ho–Pd bond lengths. There are two shorter (3.03 Å) and four longer (3.04 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to six Ge atoms to form distorted edge-sharing HoGe6 octahedra. All Ho–Ge bond lengths are 3.04 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Ho and four Ge atoms. There are one shorter (2.58 Å) and three longer (2.60 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Ho and six equivalent Pd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(CuGe)4 by Materials Project

Ho3(CuGe)4 crystallizes in the orthorhombic Immm 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 Cu and six Ge atoms. There are four shorter (2.99 Å) and two longer (3.06 Å) Ho–Cu bond lengths. There are two shorter (2.98 Å) and four longer (3.04 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded to six Ge atoms to form distorted edge-sharing HoGe6 octahedra. There are four shorter (2.93 Å) and two longer (3.01 Å) Ho–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Ho, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.48–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Ho and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6FeSb2 by Materials Project

Ho6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Ho–Fe bond lengths are 2.82 Å. Both Ho–Sb bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Ho–Fe bond length is 3.25 Å. All Ho–Sb bond lengths are 3.25 Å. Fe is bonded in a 9-coordinate geometry to nine Ho atoms. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7FeI12 by Materials Project

Ho7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing HoFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Ho–Fe bond length is 2.59 Å. There are a spread of Ho–I bond distances ranging from 3.08–3.50 Å. In the second Ho site, Ho is bonded to six equivalent I atoms to form edge-sharing HoI6 octahedra. All Ho–I bond lengths are 3.03 Å. Fe is bonded in an octahedral geometry to six equivalent Ho atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three Ho atoms. In the second I site, I is bonded in a 3-coordinate geometry to three equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Co2Bi by Materials Project

Ho5Co2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Co and two equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing HoCo3Bi2 square pyramids. There are one shorter (2.83 Å) and two longer (2.86 Å) Ho–Co bond lengths. Both Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and two equivalent Bi atoms. All Ho–Co bond lengths are 2.93 Å. Both Ho–Bi bond lengths are 3.55 Å. Co is bonded in a 8-coordinate geometry to eight Ho atoms. Bi is bonded in a 10-coordinate geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗