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DOE OSTI2020

Materials Data on HoB2Ir3 by Materials Project

HoIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Ir, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.15 Å. All Ho–Ir bond lengths are 3.15 Å. All Ho–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Ho21S34Cl by Materials Project

Cs6Ho21S34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.61–4.16 Å. The Cs–Cl bond length is 3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.61–4.15 Å. The Cs–Cl bond length is 3.42 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form edge-sharing HoS6 octahedra. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ho–S bond distances ranging from 2.64–2.84 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Ho–S bond distances ranging from 2.71–2.80 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ho–S bond distances ranging from 2.63–2.92 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ho–S bond distances ranging from 2.70–2.79 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.74 Å) and four longer (2.77 Å) Ho–S bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ho–S bond distances ranging from 2.67–2.77 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with four SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SCsHo4 trigonal bipyramids, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with three SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with five SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the ninth S2- site, S2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted SCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SHo5 square pyramid, corners with four SCsHo4 trigonal bipyramids, and edges with five SCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the tenth S2- site, S2- is bonded to five Ho3+ atoms to form SHo5 square pyramids that share corners with six SCsHo4 trigonal bipyramids, an edgeedge with one SHo5 square pyramid, and edges with six SCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SCsHo4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Tl3 by Materials Project

Ho5Tl3 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 6-coordinate geometry to six equivalent Tl atoms. All Ho–Tl bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to five equivalent Tl atoms. There are a spread of Ho–Tl bond distances ranging from 3.14–3.68 Å. Tl is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCu5Sn by Materials Project

HoCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ho–Cu bond distances ranging from 2.88–3.41 Å. There are two shorter (3.29 Å) and two longer (3.41 Å) Ho–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.59 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.57 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, six Cu, and one Sn atom. The Cu–Cu bond length is 3.05 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ho, five Cu, and three equivalent Sn atoms. There are one shorter (2.63 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Ho and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIO9 by Materials Project

(HoO8I)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one HoO8I framework. In the HoO8I framework, Ho is bonded to seven O atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one IO6 octahedra, edges with two equivalent IO6 octahedra, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ho–O bond distances ranging from 2.28–2.60 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.30 Å. The O–I bond length is 2.28 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–I bond length is 2.33 Å. In the sixth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.88 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ho and one O atom. In the eighth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.87 Å. I is bonded to six O atoms to form IO6 octahedra that share a cornercorner with one HoO7 pentagonal bipyramid and edges with two equivalent HoO7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Si5Rh3 by Materials Project

Ho2Rh3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Ho–Rh bond distances ranging from 3.08–3.40 Å. There are a spread of Ho–Si bond distances ranging from 2.97–3.21 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ho and six Si atoms. There are four shorter (2.44 Å) and two longer (2.59 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Ho and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.35–2.42 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Ho, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, three Rh, and two equivalent Si atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Ho21Te34Cl by Materials Project

Cs6Ho21Te34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.97–4.38 Å. The Cs–Cl bond length is 3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.40 Å. The Cs–Cl bond length is 3.62 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form edge-sharing HoTe6 octahedra. There are a spread of Ho–Te bond distances ranging from 3.06–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ho–Te bond distances ranging from 2.97–3.15 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ho–Te bond distances ranging from 2.95–3.21 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ho–Te bond distances ranging from 3.05–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.07 Å) and four longer (3.08 Å) Ho–Te bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with four TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with three TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Ho3+ atoms to form TeHo5 square pyramids that share corners with six TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with six TeCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsHo4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Mn3Ga2Ge by Materials Project

Ho3Mn3GeGa2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Ge atoms. There are a spread of Ho–Mn bond distances ranging from 3.19–3.30 Å. All Ho–Ga bond lengths are 2.94 Å. Both Ho–Ge bond lengths are 2.93 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Ho, two equivalent Mn, three Ga, and one Ge atom. Both Mn–Mn bond lengths are 2.79 Å. There are two shorter (2.61 Å) and one longer (2.77 Å) Mn–Ga bond lengths. The Mn–Ge bond length is 2.74 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Mn atoms. In the second Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Ho and six equivalent Mn atoms. Ge is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTiFe11N by Materials Project

HoTiFe11N crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Ho–Ti bond length is 3.17 Å. There are a spread of Ho–Fe bond distances ranging from 3.08–3.30 Å. Both Ho–N bond lengths are 2.40 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 2.37–2.92 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 ten equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, edges with four equivalent FeHo2TiFe9 cuboctahedra, faces with six equivalent FeHo2TiFe9 cuboctahedra, and faces with two equivalent NHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.39–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. Both Fe–Fe bond lengths are 2.63 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.66 Å. The Fe–N bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. Both Fe–Fe bond lengths are 2.67 Å. The Fe–N bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.95 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. N is bonded to two equivalent Ho and four Fe atoms to form NHo2Fe4 octahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, corners with two equivalent NHo2Fe4 octahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5In3 by Materials Project

Ho5In3 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 6-coordinate geometry to six equivalent In atoms. All Ho–In bond lengths are 3.24 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent In atoms. There are a spread of Ho–In bond distances ranging from 3.11–3.58 Å. In is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Os by Materials Project

Ho3Os is Cementite 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 three equivalent Os atoms. There are a spread of Ho–Os bond distances ranging from 2.85–3.16 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.77 Å) and one longer (2.82 Å) Ho–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho8Sb3O8 by Materials Project

Ho8Sb3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to four Sb+2.67- and three O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.26–3.46 Å. There are a spread of Ho–O bond distances ranging from 2.21–2.23 Å. In the second Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.21 Å. There are a spread of Ho–O bond distances ranging from 2.22–2.43 Å. In the third Ho3+ site, Ho3+ is bonded in a distorted see-saw-like geometry to two equivalent Sb+2.67- and four O2- atoms. Both Ho–Sb bond lengths are 3.25 Å. There are three shorter (2.21 Å) and one longer (2.31 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four Sb+2.67- and four O2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.30–3.50 Å. There are a spread of Ho–O bond distances ranging from 2.20–2.32 Å. There are two inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a body-centered cubic geometry to eight Ho3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Pt by Materials Project

Ho2Pt 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 to four equivalent Pt atoms to form a mixture of edge and corner-sharing HoPt4 tetrahedra. There are a spread of Ho–Pt bond distances ranging from 2.88–2.95 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.82 Å) and two longer (3.06 Å) Ho–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Pt by Materials Project

Ho3Pt is Cementite 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 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.84–3.35 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (2.80 Å) and one longer (2.91 Å) Ho–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Al3Os)4 by Materials Project

Ho3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Ho–Os bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.55–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Nb2S7O30 by Materials Project

Ho2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ho and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Ho 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 bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the eighth O site, O is bonded in a linear geometry to one Ho and one Nb 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 linear geometry to one Nb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Al3Fe by Materials Project

Ho2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.29 Å) and three longer (3.35 Å) Ho–Ho bond lengths. All Ho–Fe bond lengths are 3.22 Å. There are three shorter (3.13 Å) and six longer (3.21 Å) Ho–Al bond lengths. Fe is bonded to six equivalent Ho and six equivalent Al atoms to form FeHo6Al6 cuboctahedra that share corners with six equivalent FeHo6Al6 cuboctahedra, corners with twelve equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent FeHo6Al6 cuboctahedra, and faces with eighteen equivalent AlHo6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Al atoms to form AlHo6Al4Fe2 cuboctahedra that share corners with four equivalent FeHo6Al6 cuboctahedra, corners with fourteen equivalent AlHo6Al4Fe2 cuboctahedra, edges with six equivalent AlHo6Al4Fe2 cuboctahedra, faces with six equivalent FeHo6Al6 cuboctahedra, and faces with twelve equivalent AlHo6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMnFe by Materials Project

HoMnFe crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Mn, and six equivalent Fe atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Ho–Ho bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Ho–Mn bond lengths. There are two shorter (2.98 Å) and four longer (3.02 Å) Ho–Fe bond lengths. Mn is bonded to six equivalent Ho, two equivalent Mn, and four equivalent Fe atoms to form MnHo6Mn2Fe4 cuboctahedra that share corners with eight equivalent FeHo6Mn4Fe2 cuboctahedra, corners with ten equivalent MnHo6Mn2Fe4 cuboctahedra, edges with six equivalent MnHo6Mn2Fe4 cuboctahedra, faces with six equivalent MnHo6Mn2Fe4 cuboctahedra, and faces with twelve equivalent FeHo6Mn4Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.58 Å. All Mn–Fe bond lengths are 2.55 Å. Fe is bonded to six equivalent Ho, four equivalent Mn, and two equivalent Fe atoms to form FeHo6Mn4Fe2 cuboctahedra that share corners with eight equivalent MnHo6Mn2Fe4 cuboctahedra, corners with ten equivalent FeHo6Mn4Fe2 cuboctahedra, edges with six equivalent FeHo6Mn4Fe2 cuboctahedra, faces with six equivalent FeHo6Mn4Fe2 cuboctahedra, and faces with twelve equivalent MnHo6Mn2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗