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DOE OSTI2020

Materials Data on Ho10Ti6O27 by Materials Project

Ho10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one HoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ho–O bond distances ranging from 2.17–2.43 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 2.14–2.37 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two equivalent HoO7 pentagonal bipyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.19–2.39 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 2.16–2.47 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.10–2.74 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ho–O bond distances ranging from 2.13–2.61 Å. In the seventh 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 2.15–2.51 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one HoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the third Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.36 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.93–2.21 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.54 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with two OHo3Ti tetrahedra, an edgeedge with one OHo3Ti tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with three OHo3Ti tetrahedra and edges with two OHo2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with ten OHo4 tetrahedra and edges with two equivalent OHo2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with five OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to two Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with three OHo4 tetrahedra and an edgeedge with one OTi4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two equivalent Ho3+ and two Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with six OHo2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with two equivalent OHo2Ti2 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OHo3Ti tetrahedra. In the seventeenth 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 eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with six OHo2Ti2 tetrahedra, a cornercorner with one OTi4 trigonal pyramid, and edges with three OHo4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4NiB14 by Materials Project

Ho4NiB14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to one Ni and sixteen B atoms. The Ho–Ni bond length is 2.77 Å. There are a spread of Ho–B bond distances ranging from 2.65–3.00 Å. Ni is bonded in a cuboctahedral geometry to four equivalent Ho and eight equivalent B atoms. All Ni–B bond lengths are 2.16 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Ho and five B atoms. There is one shorter (1.66 Å) and four longer (1.74 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ho, one Ni, and four B atoms. There is one shorter (1.74 Å) and two longer (1.83 Å) B–B bond length. In the third B site, B is bonded in a 3-coordinate geometry to six equivalent Ho and three B atoms. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Mn3Ga2Si by Materials Project

Ho3Mn3SiGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to six equivalent Mn, four equivalent Ga, and one Si atom. There are four shorter (3.17 Å) and two longer (3.28 Å) Ho–Mn bond lengths. All Ho–Ga bond lengths are 2.91 Å. The Ho–Si bond length is 2.88 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Ho, two equivalent Mn, two equivalent Ga, and two equivalent Si atoms. Both Mn–Mn bond lengths are 2.69 Å. Both Mn–Ga bond lengths are 2.84 Å. Both Mn–Si bond lengths are 2.50 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7(CuTe4)3 by Materials Project

Ho7Cu3Te12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.05–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.04–3.07 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.07–3.09 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share a cornercorner with one HoTe6 octahedra, corners with three CuTe4 tetrahedra, edges with seven HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, edges with three HoTe6 octahedra, and edges with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.66 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six HoTe6 octahedra, corners with three equivalent CuTe4 tetrahedra, edges with three HoTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Cu–Te bond distances ranging from 2.59–2.64 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 92°. In the second Te2- site, Te2- is bonded to three Ho3+ and three Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeHo3Cu3 octahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share a cornercorner with one TeHo3Cu3 octahedra, corners with three TeHo3Cu2 square pyramids, edges with two equivalent TeHo3Cu3 octahedra, and edges with two equivalent TeHo3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 91°. In the sixth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the seventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eighth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the ninth Te2- site, Te2- is bonded to three Ho3+ and two Cu1+ atoms to form distorted TeHo3Cu2 square pyramids that share corners with four TeHo3Cu2 square pyramids, an edgeedge with one TeHo3Cu3 octahedra, and an edgeedge with one TeHo3Cu2 square pyramid. In the tenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the eleventh Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the twelfth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ho3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Sb2O7 by Materials Project

Ho2Sb2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.67 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 2.19–2.83 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 2.20–2.58 Å. In the fourth Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.66 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.58 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.83 Å. In the seventh 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 2.20–2.58 Å. There are seven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the second Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sb–O bond distances ranging from 2.28–2.34 Å. In the seventh Sb4+ site, Sb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.81 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form OHo3Sb tetrahedra that share corners with six OHo2Sb2 tetrahedra and edges with four OHo3Sb tetrahedra. In the second O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventh O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the eleventh O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with eight OHo2Sb2 tetrahedra and edges with three OHo3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OHo2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Sb4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Sb4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and three Sb4+ atoms. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Sb4+ atoms to form distorted OHo2Sb2 tetrahedra that share corners with ten OHo3Sb tetrahedra and edges with three OHo2Sb2 tetrahedra. In the twentieth O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra. In the twenty-first O2- site, O2- is bonded to three Ho3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OHo3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(In2Co)2 by Materials Project

Ho3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.73 Å) and one longer (3.08 Å) Ho–Co bond lengths. There are a spread of Ho–In bond distances ranging from 3.04–3.47 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Co–In bond lengths are 3.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Co–In bond lengths are 2.83 Å. There are two inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three equivalent Ho and six equivalent In atoms. All In–In bond lengths are 3.30 Å. In the second In site, In is bonded in a 11-coordinate geometry to six equivalent Ho, three Co, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMoO5 by Materials Project

HoMoO5 crystallizes in the monoclinic P2_1/c 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. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.44 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ho and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ho and one Mo atom. In the fourth O site, O is bonded in a linear geometry to one Ho and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ho and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2In8Co by Materials Project

Ho2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve In atoms to form HoIn12 cuboctahedra that share corners with eight equivalent HoIn12 cuboctahedra, edges with twelve InHo4In8 cuboctahedra, faces with five equivalent HoIn12 cuboctahedra, and faces with eight InHo4In8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.28 Å) Ho–In bond lengths. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.73 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.87–3.28 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven In atoms. Both In–Ho bond lengths are 3.22 Å. There are two shorter (3.20 Å) and four longer (3.28 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Ho and eight In atoms to form distorted InHo4In8 cuboctahedra that share corners with four equivalent InHo4In8 cuboctahedra, edges with eight equivalent HoIn12 cuboctahedra, edges with eight equivalent InHo4In8 cuboctahedra, faces with four equivalent HoIn12 cuboctahedra, and faces with twelve InHo4In8 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.30 Å) In–In bond lengths. In the fourth In site, In is bonded to four equivalent Ho and eight In atoms to form distorted InHo4In8 cuboctahedra that share corners with eight equivalent InHo4In8 cuboctahedra, edges with four equivalent HoIn12 cuboctahedra, edges with eight equivalent InHo4In8 cuboctahedra, faces with four equivalent HoIn12 cuboctahedra, and faces with nine InHo4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSc(BRh)8 by Materials Project

HoSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.18 Å) Ho–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.14 Å) Ho–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.14 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Ho, one Sc, and five B atoms. There are four shorter (2.21 Å) and one longer (2.26 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Ho, two equivalent Sc, and five B atoms. There are three shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Ho, one Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Ho, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(SbPd2)4 by Materials Project

Ho3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.04 Å) and four longer (3.22 Å) Ho–Pd bond lengths. There are one shorter (2.98 Å) and four longer (3.33 Å) Ho–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Ho and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Ho and four Sb atoms. There are one shorter (2.73 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Ho and eight Pd atoms to form SbHo4Pd8 cuboctahedra that share corners with four equivalent SbHo4Pd8 cuboctahedra, edges with two equivalent SbHo6 octahedra, and faces with eight equivalent SbHo4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Ho atoms to form edge-sharing SbHo6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiGe3 by Materials Project

HoNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Ho–Ni bond lengths are 3.16 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.20 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ho, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.90 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIO9 by Materials Project

HoO9I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one HoO9I sheet oriented in the (1, 0, 0) direction. Ho is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.45 Å. There are nine 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 1.86 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 1.27 Å. The O–I bond length is 2.27 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 1.95 Å. In the fourth O site, O is bonded in a single-bond geometry to one Ho atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.27 Å. The O–I bond length is 2.27 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 1.86 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a water-like geometry to one Ho and one I atom. The O–I bond length is 1.86 Å. I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9Sb5CO4 by Materials Project

Ho9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The Ho–C bond length is 2.26 Å. There are four shorter (3.19 Å) and one longer (3.23 Å) Ho–Sb bond lengths. In the second Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Ho–Sb bond distances ranging from 3.11–3.18 Å. The Ho–O bond length is 2.21 Å. In the third Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The Ho–C bond length is 2.42 Å. There are one shorter (3.39 Å) and one longer (3.44 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.21–2.31 Å. C4- is bonded to five Ho3+ atoms to form distorted CHo5 trigonal bipyramids that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, and edges with four equivalent OHo4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ho3+ atoms to form SbHo5 square pyramids that share corners with four equivalent OHo4 tetrahedra and a cornercorner with one CHo5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to seven Ho3+ atoms. O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, a cornercorner with one CHo5 trigonal bipyramid, an edgeedge with one OHo4 tetrahedra, and an edgeedge with one CHo5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of Gasoline Composition and Operating Parameters on the Response of End-Gas Autoignition to Nitric Oxide in a Lean-Burn DI-SI Engine

Lean operation of spark-ignition engines can lead to engine thermal efficiency gains and lower NOx emissions due to reduced combustion temperatures. Yet, lean operation could still face challenges in end-gas autoignition and knock generation due to higher intake pressures and trapped NO in the residual gas. Here, this study evaluates the impact of NO on end-gas autoignition for two gasoline fuels with similar octane rating but different composition: high cycloalkane fuel (HCA) and high olefin fuel (HO). Experiments were performed at stoichiometric and lean (λ = 2) conditions and at two engine speeds of 1400 rpm and 2000 rpm. Accompanying chemical kinetics simulations in CHEMKIN revealed that the mechanisms controlling the effect of NO on autoignition are similar λ = 2 and λ = 1, with NO + HO 2 = NO 2 + OH being the main pathway for enhancing reactivity by promoting low-temperature heat release (LTHR). The compositionally different fuels reacted differently to NO seeding and engine speed, and differences were augmented at λ = 2 compared to λ = 1 as the end-gas autoignition shifted to the low temperature regime. HO, which has inherent low temperature chemistry, was strongly impacted by engine speed at low NO seeding levels, with no noticeable peak of LTHR detected at 2000 rpm. On the other hand, LTHR of HCA was marginally affected by shortened residence time at higher engine speed as NO + HO 2 reaction was not greatly affected by shorter time scales, since HO 2 production was sustained even at 2000 rpm to support OH generation from NO + HO 2 . Contrary to HO, HCA exhibited greater sensitivity to NO seeding, as the increased OH production at higher NO concentrations offset the OH-quenching effect of cyclopentane, which accounts for 28.6% of HCA’s composition. Consequently, a sensitivity analysis revealed that fuels with weak inherent low-temperature chemistry, like HCA, are likely to be more sensitive to variations in NO concentration and charge temperature, whereas fuels with strong low temperature chemistry are more sensitive to variations in end-gas λ and intake pressure.

Energy↗
DOE OSTI2020

Materials Data on HoInRh by Materials Project

HoRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.01 Å) and one longer (3.05 Å) Ho–Rh bond lengths. There are two shorter (3.20 Å) and four longer (3.32 Å) Ho–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Rh–In bond lengths are 2.83 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Rh–In bond lengths are 2.76 Å. In is bonded in a 4-coordinate geometry to six equivalent Ho and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCd2 by Materials Project

HoCd2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to two equivalent Ho and twelve equivalent Cd atoms to form a mixture of distorted edge, corner, and face-sharing HoHo2Cd12 cuboctahedra. Both Ho–Ho bond lengths are 3.44 Å. All Ho–Cd bond lengths are 3.34 Å. Cd is bonded in a 11-coordinate geometry to six equivalent Ho and five equivalent Cd atoms. There are three shorter (2.87 Å) and two longer (3.44 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMnGa by Materials Project

HoMnGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Mn and six equivalent Ga atoms. There are four shorter (2.92 Å) and one longer (2.96 Å) Ho–Mn bond lengths. There are two shorter (3.05 Å) and four longer (3.20 Å) Ho–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Ga atoms. All Mn–Ga bond lengths are 2.72 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Ga atoms. All Mn–Ga bond lengths are 2.74 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSnRh by Materials Project

HoRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Ho–Rh bond lengths. There are two shorter (3.15 Å) and four longer (3.30 Å) Ho–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.76 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.84 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Rh atoms.

36 MATERIALS SCIENCE↗