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DOE OSTI2020

Materials Data on Pm3Ho by Materials Project

HoPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Pm atoms to form HoPm12 cuboctahedra that share corners with four equivalent HoPm12 cuboctahedra, corners with eight equivalent PmPm8Ho4 cuboctahedra, edges with eight equivalent HoPm12 cuboctahedra, edges with sixteen equivalent PmPm8Ho4 cuboctahedra, faces with four equivalent HoPm12 cuboctahedra, and faces with fourteen PmPm8Ho4 cuboctahedra. There are four shorter (3.62 Å) and eight longer (3.63 Å) Ho–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Ho and eight Pm atoms to form PmPm8Ho4 cuboctahedra that share corners with twelve equivalent PmPm8Ho4 cuboctahedra, edges with eight equivalent HoPm12 cuboctahedra, edges with sixteen PmPm8Ho4 cuboctahedra, faces with four equivalent HoPm12 cuboctahedra, and faces with fourteen PmPm8Ho4 cuboctahedra. There are four shorter (3.62 Å) and four longer (3.63 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Ho and eight equivalent Pm atoms to form PmPm8Ho4 cuboctahedra that share corners with four equivalent PmPm8Ho4 cuboctahedra, corners with eight equivalent HoPm12 cuboctahedra, edges with twenty-four PmPm8Ho4 cuboctahedra, faces with six equivalent HoPm12 cuboctahedra, and faces with twelve PmPm8Ho4 cuboctahedra.

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Materials Data on GdHoAl6 by Materials Project

HoGdAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, corners with twelve equivalent AlGd2Ho2Al8 cuboctahedra, edges with six equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with six equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.10 Å) Ho–Al bond lengths. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with twelve equivalent GdAl12 cuboctahedra, edges with twelve equivalent AlGd2Ho2Al8 cuboctahedra, faces with six equivalent HoAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are six shorter (2.99 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ho, two equivalent Gd, and eight Al atoms to form distorted AlGd2Ho2Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with fourteen equivalent AlGd2Ho2Al8 cuboctahedra, edges with two equivalent HoAl12 cuboctahedra, edges with four equivalent GdAl12 cuboctahedra, edges with four equivalent AlGd2Ho2Al8 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent AlGd2Ho2Al8 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.06 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 2.73 Å.

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Materials Data on HoMgTl by Materials Project

MgHoTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.90 Å) and two longer (2.98 Å) Mg–Tl bond lengths. Ho is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.22 Å) and four longer (3.24 Å) Ho–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Ho atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ho atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho4Ga12Ni by Materials Project

Ho4NiGa12 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 NiGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.05 Å) Ho–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Ni–Ga bond lengths are 2.49 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 NiGa6 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 50°. There are four shorter (2.80 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3Ho by Materials Project

HoCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ce atoms to form HoCe12 cuboctahedra that share corners with four equivalent HoCe12 cuboctahedra, corners with eight equivalent CeCe8Ho4 cuboctahedra, edges with eight equivalent HoCe12 cuboctahedra, edges with sixteen equivalent CeCe8Ho4 cuboctahedra, faces with four equivalent HoCe12 cuboctahedra, and faces with fourteen CeCe8Ho4 cuboctahedra. There are four shorter (3.38 Å) and eight longer (3.41 Å) Ho–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Ho and eight Ce atoms to form CeCe8Ho4 cuboctahedra that share corners with twelve equivalent CeCe8Ho4 cuboctahedra, edges with eight equivalent HoCe12 cuboctahedra, edges with sixteen CeCe8Ho4 cuboctahedra, faces with four equivalent HoCe12 cuboctahedra, and faces with fourteen CeCe8Ho4 cuboctahedra. There are four shorter (3.38 Å) and four longer (3.41 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Ho and eight equivalent Ce atoms to form CeCe8Ho4 cuboctahedra that share corners with four equivalent CeCe8Ho4 cuboctahedra, corners with eight equivalent HoCe12 cuboctahedra, edges with twenty-four CeCe8Ho4 cuboctahedra, faces with six equivalent HoCe12 cuboctahedra, and faces with twelve CeCe8Ho4 cuboctahedra.

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Materials Data on HoO2 by Materials Project

HoO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.44 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Ho atoms. In the second O site, O is bonded to four equivalent Ho atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra.

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Materials Data on HoTc2 by Materials Project

HoTc2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Tc atoms. There are a spread of Ho–Tc bond distances ranging from 3.14–3.16 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six equivalent Ho and six equivalent Tc atoms to form a mixture of corner, edge, and face-sharing TcHo6Tc6 cuboctahedra. All Tc–Tc bond lengths are 2.73 Å. In the second Tc site, Tc is bonded to six equivalent Ho and six Tc atoms to form a mixture of corner, edge, and face-sharing TcHo6Tc6 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.76 Å) Tc–Tc bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3Ho by Materials Project

HoGd3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Gd atoms to form HoGd12 cuboctahedra that share corners with four equivalent HoGd12 cuboctahedra, corners with eight equivalent GdGd8Ho4 cuboctahedra, edges with eight equivalent HoGd12 cuboctahedra, edges with sixteen equivalent GdGd8Ho4 cuboctahedra, faces with four equivalent HoGd12 cuboctahedra, and faces with fourteen GdGd8Ho4 cuboctahedra. There are four shorter (3.55 Å) and eight longer (3.56 Å) Ho–Gd bond lengths. There are two inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Ho and eight Gd atoms to form GdGd8Ho4 cuboctahedra that share corners with twelve equivalent GdGd8Ho4 cuboctahedra, edges with eight equivalent HoGd12 cuboctahedra, edges with sixteen GdGd8Ho4 cuboctahedra, faces with four equivalent HoGd12 cuboctahedra, and faces with fourteen GdGd8Ho4 cuboctahedra. There are four shorter (3.55 Å) and four longer (3.56 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Ho and eight equivalent Gd atoms to form GdGd8Ho4 cuboctahedra that share corners with four equivalent GdGd8Ho4 cuboctahedra, corners with eight equivalent HoGd12 cuboctahedra, edges with twenty-four GdGd8Ho4 cuboctahedra, faces with six equivalent HoGd12 cuboctahedra, and faces with twelve GdGd8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ho4CdS7 by Materials Project

Ho4CdS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four HoS6 octahedra, corners with four equivalent CdS6 octahedra, an edgeedge with one CdS6 octahedra, edges with three equivalent HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Ho–S bond distances ranging from 2.71–3.04 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent CdS6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Ho–S bond distances ranging from 2.70–2.97 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one CdS6 octahedra, corners with four HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with six HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–S bond distances ranging from 2.65–2.74 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent CdS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent CdS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Ho–S bond distances ranging from 2.64–2.78 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with three HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent CdS6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–S bond distances ranging from 2.66–2.79 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and one Cd2+ atom to form distorted SHo4Cd trigonal bipyramids that share corners with five SHo3Cd tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo4Cd trigonal bipyramids. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form distorted SHo3Cd2 trigonal bipyramids that share corners with five SHo3Cd tetrahedra, corners with four SHo5 trigonal bipyramids, an edgeedge with one SHo3Cd tetrahedra, and edges with five SHo4Cd trigonal bipyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo3Cd tetrahedra, corners with six SHo4Cd trigonal bipyramids, edges with three SHo3Cd tetrahedra, and edges with six SHo3Cd2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo4Cd trigonal bipyramids, edges with three SHo3Cd tetrahedra, and edges with six SHo4Cd trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and one Cd2+ atom to form distorted SHo3Cd tetrahedra that share corners with three SHo3Cd tetrahedra, corners with nine SHo4Cd trigonal bipyramids, and edges with four SHo3Cd2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share corners with three SHo3Cd tetrahedra, corners with nine SHo4Cd trigonal bipyramids, and edges with four SHo4Cd trigonal bipyramids. In the seventh S2- site, S2- is bonded in a square co-planar geometry to two equivalent Ho3+ and two equivalent Cd2+ atoms.

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Materials Data on Ho4CrS7 by Materials Project

Ho4CrS7 crystallizes in the monoclinic Cm 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 S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.08 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent CrS6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Ho–S bond distances ranging from 2.68–2.95 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one CrS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with three equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ho–S bond distances ranging from 2.66–2.71 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent CrS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent CrS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Ho–S bond distances ranging from 2.65–2.77 Å. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent CrS6 octahedra, and edges with three equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Cr–S bond distances ranging from 2.43–2.60 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and one Cr2+ atom to form distorted SHo4Cr trigonal bipyramids that share corners with five SHo3Cr tetrahedra, corners with two equivalent SHo5 trigonal bipyramids, edges with two equivalent SHo3Cr2 square pyramids, an edgeedge with one SHo4 tetrahedra, and edges with two equivalent SHo4Cr trigonal bipyramids. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Cr2+ atoms to form distorted SHo3Cr2 square pyramids that share corners with five SHo3Cr tetrahedra, corners with two equivalent SHo5 trigonal bipyramids, edges with two equivalent SHo3Cr2 square pyramids, an edgeedge with one SHo3Cr tetrahedra, and edges with three SHo4Cr trigonal bipyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with two equivalent SHo3Cr2 square pyramids, corners with four equivalent SHo3Cr tetrahedra, corners with two equivalent SHo4Cr trigonal bipyramids, an edgeedge with one SHo3Cr2 square pyramid, edges with three SHo3Cr tetrahedra, and edges with two equivalent SHo5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fifth S2- site, S2- is bonded to three Ho3+ and one Cr2+ atom to form distorted SHo3Cr tetrahedra that share corners with four equivalent SHo3Cr2 square pyramids, corners with three SHo3Cr tetrahedra, corners with five SHo4Cr trigonal bipyramids, an edgeedge with one SHo3Cr2 square pyramid, and an edgeedge with one SHo5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share a cornercorner with one SHo3Cr2 square pyramid, corners with three SHo3Cr tetrahedra, corners with four equivalent SHo4Cr trigonal bipyramids, and edges with three SHo4Cr trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Cr2+ atoms.

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Materials Data on Ho2Pa2O5 by Materials Project

Pa2Ho2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pa sites. In the first Pa site, Pa is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Pa–O bond lengths are 2.85 Å. In the second Pa site, Pa is bonded to twelve O atoms to form PaO12 cuboctahedra that share corners with four equivalent PaO12 cuboctahedra, faces with four equivalent PaO12 cuboctahedra, and faces with eight equivalent HoO5 square pyramids. There are eight shorter (2.90 Å) and four longer (3.08 Å) Pa–O bond lengths. Ho is bonded to five O atoms to form HoO5 square pyramids that share corners with five equivalent HoO5 square pyramids and faces with four equivalent PaO12 cuboctahedra. There are one shorter (2.08 Å) and four longer (2.18 Å) Ho–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to four Pa and two equivalent Ho atoms to form a mixture of distorted corner, edge, and face-sharing OHo2Pa4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O site, O is bonded in a linear geometry to four equivalent Pa and two equivalent Ho atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho4Al2O9 by Materials Project

Ho4Al2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with five AlO4 tetrahedra and edges with two equivalent HoO7 hexagonal pyramids. There are a spread of Ho–O bond distances ranging from 2.20–2.38 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share corners with three AlO4 tetrahedra, edges with two equivalent HoO6 octahedra, and edges with two AlO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.25–2.50 Å. In the third 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 2.25–2.66 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 2.25–2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent HoO7 hexagonal pyramids, corners with two equivalent HoO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one HoO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 40–53°. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one HoO7 hexagonal pyramid, corners with three equivalent HoO6 octahedra, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one HoO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the second O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with five OHo3Al tetrahedra and edges with two OHo4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded to three Ho3+ and one Al3+ atom to form distorted OHo3Al tetrahedra that share corners with six OHo4 tetrahedra and an edgeedge with one OHo2Al2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ho3+ and two Al3+ atoms to form distorted OHo2Al2 tetrahedra that share corners with three OHo4 tetrahedra and edges with two OHo3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Al3+ atom.

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Materials Data on Ho4FeSe7 by Materials Project

Ho4FeSe7 crystallizes in the monoclinic Cm 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 Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.85–3.27 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.82–3.12 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, a cornercorner with one FeSe6 octahedra, and edges with two equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ho–Se bond distances ranging from 2.78–2.81 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 two equivalent FeSe6 octahedra, edges with two equivalent HoSe6 octahedra, and edges with three equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–45°. There are a spread of Ho–Se bond distances ranging from 2.78–2.91 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with three HoSe6 octahedra, edges with two equivalent FeSe6 octahedra, and edges with three equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Fe–Se bond distances ranging from 2.45–2.61 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ho3+ and one Fe2+ atom to form distorted SeHo4Fe trigonal bipyramids that share corners with four equivalent SeHo4 tetrahedra, edges with two equivalent SeHo3Fe2 square pyramids, an edgeedge with one SeHo4 tetrahedra, and edges with two equivalent SeHo4Fe trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Ho3+ and two equivalent Fe2+ atoms to form SeHo3Fe2 square pyramids that share a cornercorner with one SeHo4 tetrahedra, edges with two equivalent SeHo3Fe2 square pyramids, and edges with two equivalent SeHo4Fe trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Fe2+ atom. In the sixth Se2- site, Se2- is bonded to four Ho3+ atoms to form distorted SeHo4 tetrahedra that share a cornercorner with one SeHo3Fe2 square pyramid, corners with two equivalent SeHo4 tetrahedra, corners with four equivalent SeHo4Fe trigonal bipyramids, and an edgeedge with one SeHo4Fe trigonal bipyramid. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Fe2+ atoms.

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Materials Data on La3Ho by Materials Project

HoLa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve La atoms to form HoLa12 cuboctahedra that share corners with four equivalent HoLa12 cuboctahedra, corners with eight equivalent LaLa8Ho4 cuboctahedra, edges with eight equivalent HoLa12 cuboctahedra, edges with sixteen equivalent LaLa8Ho4 cuboctahedra, faces with four equivalent HoLa12 cuboctahedra, and faces with fourteen LaLa8Ho4 cuboctahedra. There are four shorter (3.70 Å) and eight longer (3.71 Å) Ho–La bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Ho and eight La atoms to form LaLa8Ho4 cuboctahedra that share corners with twelve equivalent LaLa8Ho4 cuboctahedra, edges with eight equivalent HoLa12 cuboctahedra, edges with sixteen LaLa8Ho4 cuboctahedra, faces with four equivalent HoLa12 cuboctahedra, and faces with fourteen LaLa8Ho4 cuboctahedra. There are four shorter (3.70 Å) and four longer (3.71 Å) La–La bond lengths. In the second La site, La is bonded to four equivalent Ho and eight equivalent La atoms to form LaLa8Ho4 cuboctahedra that share corners with four equivalent LaLa8Ho4 cuboctahedra, corners with eight equivalent HoLa12 cuboctahedra, edges with twenty-four LaLa8Ho4 cuboctahedra, faces with six equivalent HoLa12 cuboctahedra, and faces with twelve LaLa8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4FeS7 by Materials Project

Ho4FeS7 crystallizes in the monoclinic Cm 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 S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.08 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent FeS6 octahedra, corners with six HoS6 octahedra, edges with four HoS6 octahedra, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Ho–S bond distances ranging from 2.69–2.99 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one FeS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with three equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ho–S bond distances ranging from 2.65–2.70 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share a cornercorner with one HoS6 octahedra, corners with two equivalent FeS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent FeS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, edges with two equivalent FeS6 octahedra, and edges with three equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of Fe–S bond distances ranging from 2.47–2.63 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ho3+ and one Fe2+ atom to form distorted SHo4Fe trigonal bipyramids that share corners with five SHo3Fe tetrahedra, corners with two equivalent SHo5 trigonal bipyramids, edges with two equivalent SHo3Fe2 square pyramids, an edgeedge with one SHo4 tetrahedra, and edges with two equivalent SHo4Fe trigonal bipyramids. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Fe2+ atoms to form distorted SHo3Fe2 square pyramids that share corners with five SHo3Fe tetrahedra, corners with two equivalent SHo5 trigonal bipyramids, edges with two equivalent SHo3Fe2 square pyramids, an edgeedge with one SHo3Fe tetrahedra, and edges with three SHo4Fe trigonal bipyramids. In the third S2- site, S2- is bonded to five Ho3+ atoms to form distorted SHo5 trigonal bipyramids that share corners with two equivalent SHo3Fe2 square pyramids, corners with four equivalent SHo3Fe tetrahedra, corners with two equivalent SHo4Fe trigonal bipyramids, an edgeedge with one SHo3Fe2 square pyramid, edges with three SHo3Fe tetrahedra, and edges with two equivalent SHo5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ho3+ atoms. In the fifth S2- site, S2- is bonded to three Ho3+ and one Fe2+ atom to form distorted SHo3Fe tetrahedra that share corners with four equivalent SHo3Fe2 square pyramids, corners with three SHo3Fe tetrahedra, corners with five SHo4Fe trigonal bipyramids, an edgeedge with one SHo3Fe2 square pyramid, and an edgeedge with one SHo5 trigonal bipyramid. In the sixth S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 tetrahedra that share a cornercorner with one SHo3Fe2 square pyramid, corners with three SHo3Fe tetrahedra, corners with four equivalent SHo4Fe trigonal bipyramids, and edges with three SHo4Fe trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ho by Materials Project

HoPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Pr atoms to form HoPr12 cuboctahedra that share corners with four equivalent HoPr12 cuboctahedra, corners with eight equivalent PrPr8Ho4 cuboctahedra, edges with eight equivalent HoPr12 cuboctahedra, edges with sixteen equivalent PrPr8Ho4 cuboctahedra, faces with four equivalent HoPr12 cuboctahedra, and faces with fourteen PrPr8Ho4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Ho–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ho and eight Pr atoms to form PrPr8Ho4 cuboctahedra that share corners with twelve equivalent PrPr8Ho4 cuboctahedra, edges with eight equivalent HoPr12 cuboctahedra, edges with sixteen PrPr8Ho4 cuboctahedra, faces with four equivalent HoPr12 cuboctahedra, and faces with fourteen PrPr8Ho4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Ho and eight equivalent Pr atoms to form PrPr8Ho4 cuboctahedra that share corners with four equivalent PrPr8Ho4 cuboctahedra, corners with eight equivalent HoPr12 cuboctahedra, edges with twenty-four PrPr8Ho4 cuboctahedra, faces with six equivalent HoPr12 cuboctahedra, and faces with twelve PrPr8Ho4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Kinetic studies of excited singlet oxygen atom O( 1 D) reactions with ethanol

In this work, themultichannel reaction of excited singlet oxygen atom with ethanol, O( 1 D) + C 2 H 5 OH (1), was studied in a photolysis flow reactor coupled with mid-infrared Faraday rotation spectroscopy (FRS) and UV-IR direct absorption spectroscopy (DAS) at 297 K with reactor pressures of 60, 120, and 150 Torr (bath He). The excited singlet oxygen atom was generated through the photolysis of O 3 at 266 nm. The photon flux and O( 1 D) concentrations were determined by in situ actinometry based on O 3 depletion. Temporal profiles of OH and H 2 O were monitored via DAS signals at ca. 3568.62 and 3568.29 cm –1 , while temporal profiles of HO 2 were measured via FRS signals at ca. 1396.90 cm –1 . The branching ratios of the target reaction (1) were determined by fitting temporal profiles to simulations from an in-house reaction mechanism. Two major reaction channels were identified as CH 3 CHOH + OH and CH 3 O + CH 2 OH, and their branching ratios were determined as 0.46 ± 0.12 and 0.42 ± 0.11, respectively. A specific HO 2 + RO 2 reaction between HO 2 and O 2 CH 2 CH 2 OH (β-RO 2 ) at the low-temperature range is estimated in this work as HO 2 + O 2 CH 2 CH 2 OH → products with a rate constant of 7 × 10 –12 cm 3 molecule –1 s –1 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tuning the melting point and phase stability of rare-earth oxides to facilitate their crystal growth from the melt

The challenge of growing rare-earth (RE) sesquioxide crystals can be overcome by tailoring their structural stability and melting point via composition engineering. This work contributes to the advancement of the field of crystal growth of high-entropy oxides. A compound with only small REs (Lu,Y,Ho,Yb,Er) 2 O 3 maintains a cubic C-type structure upon cooling from the melt, as observed via in-situ high-temperature neutron diffraction on aerodynamically levitated samples. On the other hand, a compound with a mixture of small and large REs (Lu,Y,Ho,Nd,La) 2 O 3 crystallizes as a mixture of a primary C-type phase with an unstable secondary phase. Crystals of compositions (Lu,Y,Ho,Nd,La) 2 O 3 and (Lu,Y,Gd,Nd,La) 2 O 3 were grown by the micro-pulling-down (mPD) method with a single monoclinic B-type phase, while a powder of (Lu,Y,Ho,Yb,Er) 2 O 3 did not melt at the maximum operating temperature of an iridium-rhenium crucible. The minimization of the melting point of the two grown crystals is attributed to the mismatch in cation sizes. The electron probe microanalysis reveals that the general element segregation behavior in the crystals depends on the composition.

36 MATERIALS SCIENCE↗