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DOE OSTI2020

Materials Data on HoCu5 by Materials Project

HoCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.91 Å) and four longer (3.04 Å) Ho–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho and nine Cu atoms to form distorted CuHo3Cu9 cuboctahedra that share corners with eighteen equivalent CuHo3Cu9 cuboctahedra, corners with three equivalent CuHo4Cu12 tetrahedra, edges with six equivalent CuHo3Cu9 cuboctahedra, faces with eighteen equivalent CuHo3Cu9 cuboctahedra, and faces with seven equivalent CuHo4Cu12 tetrahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.90 Å. In the second Cu site, Cu is bonded to four equivalent Ho and twelve equivalent Cu atoms to form distorted CuHo4Cu12 tetrahedra that share corners with twelve equivalent CuHo3Cu9 cuboctahedra, faces with twenty-eight equivalent CuHo3Cu9 cuboctahedra, and faces with twelve equivalent CuHo4Cu12 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo2Cu3Se5 by Materials Project

CsHo2Cu3Se5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.51–3.67 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.83–2.94 Å. In the third Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.94 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ho–Se bond distances ranging from 2.82–2.93 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.48–2.54 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four HoSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.80 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Cu–Se bond distances ranging from 2.48–2.55 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.53 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent HoSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three HoSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Cu–Se bond distances ranging from 2.50–2.54 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the fifth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Ho3+, and three Cu1+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two Ho3+, and two equivalent Cu1+ atoms. In the tenth Se2- site, Se2- is bonded to one Cs1+, three Ho3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHo3Cu2 octahedra. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Si2S3O7 by Materials Project

Ho4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.85 Å) and two longer (2.87 Å) Ho–S bond lengths. There are a spread of Ho–O bond distances ranging from 2.36–2.52 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.76 Å) and one longer (2.79 Å) Ho–S bond lengths. There are one shorter (2.28 Å) and two longer (2.43 Å) Ho–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SHo4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to four equivalent Ho3+ and two equivalent O2- atoms to form distorted SHo4O2 octahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent OHo3SiS tetrahedra. Both S–O bond lengths are 3.07 Å. In the third S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Ho3+ and twelve O2- atoms. There are eight shorter (3.16 Å) and four longer (3.19 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+, one Si4+, and one S2- atom to form distorted OHo3SiS tetrahedra that share a cornercorner with one SHo4O2 octahedra, a cornercorner with one OHo3SiS tetrahedra, and edges with two equivalent OHo3SiS tetrahedra. The corner-sharing octahedral tilt angles are 81°. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+, one Si4+, and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Zr3O12 by Materials Project

Ho4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.20–2.69 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 2.24–2.61 Å. In the third Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ho–O bond distances ranging from 2.19–2.51 Å. In the fourth 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 2.22–2.62 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one HoO7 pentagonal bipyramid and an edgeedge with one HoO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.10–2.17 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.62 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form distorted OHo3Zr tetrahedra that share corners with six OHo2Zr2 tetrahedra and edges with three OHo3Zr tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded to two Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ho3+ and two equivalent Zr4+ atoms to form distorted OHo2Zr2 tetrahedra that share corners with six OHo3Zr tetrahedra and edges with three OHo2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OHo3Zr tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OHo3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form distorted OHo3Zr tetrahedra that share corners with six OHo3Zr tetrahedra and edges with three OHo2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge2O7 by Materials Project

Ho2Ge2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.24–2.41 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 2.23–2.81 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 2.31–2.62 Å. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with seven GeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.40 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent HoO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one HoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent HoO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one HoO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ge–O bond distances ranging from 1.75–1.88 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OHo3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ho3+ and one Ge4+ atom to form distorted corner-sharing OHo3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ti2O7 by Materials Project

Ho2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.25–2.72 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 2.23–2.39 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 2.23–2.45 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 2.33–2.61 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of Ti–O bond distances ranging from 1.83–2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with four OHo3Ti tetrahedra and an edgeedge with one OHo2Ti2 tetrahedra. In the second O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with five OHo2Ti2 tetrahedra and an edgeedge with one OHo3Ti tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Ho3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Ti2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ho3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to two Ho3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ho3+ and two equivalent Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Zr2O7 by Materials Project

Ho2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.22–2.63 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.46 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 2.26–2.61 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 2.26–2.93 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Zr–O bond distances ranging from 2.03–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–49°. There are a spread of Zr–O bond distances ranging from 2.01–2.30 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–O bond distances ranging from 2.00–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Zr–O bond distances ranging from 2.01–2.40 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Zr4+ atom to form distorted corner-sharing OHo3Zr tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ho3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ho3+ and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2WO6 by Materials Project

Ho2WO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four 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 2.24–2.78 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 2.22–2.44 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 2.23–2.74 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.21–2.60 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.87–2.15 Å. In the second W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ho3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ho3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ho3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ho by Materials Project

HoSm3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Sm atoms to form HoSm12 cuboctahedra that share corners with four equivalent HoSm12 cuboctahedra, corners with eight equivalent SmSm8Ho4 cuboctahedra, edges with eight equivalent HoSm12 cuboctahedra, edges with sixteen equivalent SmSm8Ho4 cuboctahedra, faces with four equivalent HoSm12 cuboctahedra, and faces with fourteen SmSm8Ho4 cuboctahedra. All Ho–Sm bond lengths are 3.60 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent Ho and eight Sm atoms to form SmSm8Ho4 cuboctahedra that share corners with twelve equivalent SmSm8Ho4 cuboctahedra, edges with eight equivalent HoSm12 cuboctahedra, edges with sixteen SmSm8Ho4 cuboctahedra, faces with four equivalent HoSm12 cuboctahedra, and faces with fourteen SmSm8Ho4 cuboctahedra. All Sm–Sm bond lengths are 3.60 Å. In the second Sm site, Sm is bonded to four equivalent Ho and eight equivalent Sm atoms to form SmSm8Ho4 cuboctahedra that share corners with four equivalent SmSm8Ho4 cuboctahedra, corners with eight equivalent HoSm12 cuboctahedra, edges with twenty-four SmSm8Ho4 cuboctahedra, faces with six equivalent HoSm12 cuboctahedra, and faces with twelve SmSm8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ho by Materials Project

HoNd3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Nd atoms to form HoNd12 cuboctahedra that share corners with four equivalent HoNd12 cuboctahedra, corners with eight equivalent NdNd8Ho4 cuboctahedra, edges with eight equivalent HoNd12 cuboctahedra, edges with sixteen equivalent NdNd8Ho4 cuboctahedra, faces with four equivalent HoNd12 cuboctahedra, and faces with fourteen NdNd8Ho4 cuboctahedra. There are eight shorter (3.65 Å) and four longer (3.66 Å) Ho–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Ho and eight Nd atoms to form NdNd8Ho4 cuboctahedra that share corners with twelve equivalent NdNd8Ho4 cuboctahedra, edges with eight equivalent HoNd12 cuboctahedra, edges with sixteen NdNd8Ho4 cuboctahedra, faces with four equivalent HoNd12 cuboctahedra, and faces with fourteen NdNd8Ho4 cuboctahedra. There are four shorter (3.65 Å) and four longer (3.66 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent Ho and eight equivalent Nd atoms to form NdNd8Ho4 cuboctahedra that share corners with four equivalent NdNd8Ho4 cuboctahedra, corners with eight equivalent HoNd12 cuboctahedra, edges with twenty-four NdNd8Ho4 cuboctahedra, faces with six equivalent HoNd12 cuboctahedra, and faces with twelve NdNd8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMoBrO4 by Materials Project

HoMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.77 Å. There are one shorter (2.89 Å) and two longer (2.91 Å) Ho–Br bond lengths. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Ho–O bond distances ranging from 2.28–2.43 Å. The Ho–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Ho3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMgGa by Materials Project

MgHoGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.83 Å) Mg–Ga bond lengths. Ho is bonded in a 5-coordinate geometry to five Ga atoms. All Ho–Ga bond lengths are 3.09 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ho atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4GaSbS9 by Materials Project

Ho4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–2.84 Å. In the second Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.71–2.82 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 2.70–3.00 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ho–S bond distances ranging from 2.69–2.80 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.32 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.85 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Ho3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share a cornercorner with one SHo3Ga tetrahedra, corners with four SHo4 trigonal pyramids, an edgeedge with one SHo3Ga tetrahedra, and edges with two SHo4 trigonal pyramids. In the fourth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share a cornercorner with one SHo3Ga tetrahedra, corners with four SHo4 trigonal pyramids, an edgeedge with one SHo3Ga tetrahedra, and edges with two SHo4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share a cornercorner with one SHo3Ga tetrahedra, corners with four SHo4 trigonal pyramids, an edgeedge with one SHo3Ga tetrahedra, and edges with two SHo4 trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Ho3+, one Ga3+, and one Sb3+ atom. In the tenth S2- site, S2- is bonded to three Ho3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SHo3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoN7O15 by Materials Project

Ho(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Ho(NO3)5 clusters. In each Ho(NO3)5 cluster, Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.40–2.56 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N+3.86+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAgS2 by Materials Project

HoAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Ho–S bond distances ranging from 2.71–2.76 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.73–2.76 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ho–S bond distances ranging from 2.72–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Ho–S bond distances ranging from 2.72–2.76 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.59 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.47–3.33 Å. In the third Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.31 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.29 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the third S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Ho3+ and two Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Ho3+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SHo3Ag2 square pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Ho3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdHoAl6 by Materials Project

HoGdAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to twelve Al atoms to form distorted HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, and faces with six equivalent GdAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.15 Å) Ho–Al bond lengths. Gd is bonded to twelve Al atoms to form distorted GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.15 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ho by Materials Project

HoTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Tb atoms to form HoTb12 cuboctahedra that share corners with four equivalent HoTb12 cuboctahedra, corners with eight equivalent TbTb8Ho4 cuboctahedra, edges with eight equivalent HoTb12 cuboctahedra, edges with sixteen equivalent TbTb8Ho4 cuboctahedra, faces with four equivalent HoTb12 cuboctahedra, and faces with fourteen TbTb8Ho4 cuboctahedra. All Ho–Tb bond lengths are 3.55 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ho and eight Tb atoms to form TbTb8Ho4 cuboctahedra that share corners with twelve equivalent TbTb8Ho4 cuboctahedra, edges with eight equivalent HoTb12 cuboctahedra, edges with sixteen TbTb8Ho4 cuboctahedra, faces with four equivalent HoTb12 cuboctahedra, and faces with fourteen TbTb8Ho4 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to four equivalent Ho and eight equivalent Tb atoms to form TbTb8Ho4 cuboctahedra that share corners with four equivalent TbTb8Ho4 cuboctahedra, corners with eight equivalent HoTb12 cuboctahedra, edges with twenty-four TbTb8Ho4 cuboctahedra, faces with six equivalent HoTb12 cuboctahedra, and faces with twelve TbTb8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4Ga12Pd by Materials Project

Ho4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Ho–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Pd–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.79 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗