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DOE OSTI2020

Materials Data on HoFeNi by Materials Project

HoFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, six equivalent Fe, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.11 Å) Ho–Ho bond lengths. There are four shorter (2.97 Å) and two longer (2.99 Å) Ho–Fe bond lengths. There are four shorter (2.84 Å) and two longer (3.09 Å) Ho–Ni bond lengths. Fe is bonded to six equivalent Ho, two equivalent Fe, and four equivalent Ni atoms to form FeHo6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiHo6Fe4Ni2 cuboctahedra, corners with ten equivalent FeHo6Fe2Ni4 cuboctahedra, edges with six equivalent FeHo6Fe2Ni4 cuboctahedra, faces with six equivalent FeHo6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiHo6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. All Fe–Ni bond lengths are 2.54 Å. Ni is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Ni atoms to form NiHo6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeHo6Fe2Ni4 cuboctahedra, corners with ten equivalent NiHo6Fe4Ni2 cuboctahedra, edges with six equivalent NiHo6Fe4Ni2 cuboctahedra, faces with six equivalent NiHo6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeHo6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2AlFe3 by Materials Project

Ho2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Ho, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.11 Å) and three longer (3.19 Å) Ho–Ho bond lengths. There are six shorter (3.02 Å) and three longer (3.07 Å) Ho–Fe bond lengths. All Ho–Al bond lengths are 3.04 Å. Fe is bonded to six equivalent Ho, four equivalent Fe, and two equivalent Al atoms to form FeHo6Al2Fe4 cuboctahedra that share corners with four equivalent AlHo6Fe6 cuboctahedra, corners with fourteen equivalent FeHo6Al2Fe4 cuboctahedra, edges with six equivalent FeHo6Al2Fe4 cuboctahedra, faces with six equivalent AlHo6Fe6 cuboctahedra, and faces with twelve equivalent FeHo6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. Both Fe–Al bond lengths are 2.59 Å. Al is bonded to six equivalent Ho and six equivalent Fe atoms to form AlHo6Fe6 cuboctahedra that share corners with six equivalent AlHo6Fe6 cuboctahedra, corners with twelve equivalent FeHo6Al2Fe4 cuboctahedra, edges with six equivalent AlHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo6Al2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Co2Sn)4 by Materials Project

Ho3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Ho–Co bond distances ranging from 3.03–3.38 Å. There are a spread of Ho–Sn bond distances ranging from 3.16–3.27 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Ho and four Sn atoms. There are three shorter (2.51 Å) and one longer (2.65 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Ho, seven Co, and three equivalent Sn atoms to form distorted CoHo2Co7Sn3 cuboctahedra that share corners with four equivalent CoHo2Co7Sn3 cuboctahedra, corners with five equivalent SnHo4Co8 cuboctahedra, faces with six equivalent SnHo4Co8 cuboctahedra, and faces with eight CoHo2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.62 Å. There are one shorter (2.64 Å) and two longer (2.66 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ho, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.65–2.79 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnHo4Co8 cuboctahedra, faces with six equivalent SnHo4Co8 cuboctahedra, and faces with eight CoHo2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Ho and eight Co atoms to form distorted SnHo4Co8 cuboctahedra that share corners with four equivalent SnHo4Co8 cuboctahedra, corners with six CoHo2Co7Sn3 cuboctahedra, faces with eight CoHo2Co7Sn3 cuboctahedra, and faces with eight equivalent SnHo4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMg2 by Materials Project

Mg2Ho is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Ho atoms to form a mixture of edge, face, and corner-sharing MgHo6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Ho bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ho atoms to form a mixture of edge, face, and corner-sharing MgHo6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.51 Å) and four longer (3.54 Å) Mg–Ho bond lengths. Ho is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Ho atoms. There are one shorter (3.68 Å) and three longer (3.69 Å) Ho–Ho bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ir by Materials Project

Ho3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Ho–Ir bond distances ranging from 2.86–3.23 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.77 Å) and one longer (2.85 Å) Ho–Ir bond lengths. Ir is bonded in a 6-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ge5Ru3 by Materials Project

Ho2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are four shorter (3.20 Å) and two longer (3.47 Å) Ho–Ru bond lengths. There are a spread of Ho–Ge bond distances ranging from 2.97–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Ho and six Ge atoms. There are four shorter (2.51 Å) and two longer (2.60 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.42–2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Ho and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Ho, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.88 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Ho, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Peroxy radical measurements with NCAR's chemical amplifier

The present NCAR instrument for HO2/RO2 measurements has been described previously. It is based on the reactions involving HO2, RO2, and HO radicals with CO and NO. Since (HO2) + (RO2) + (HO) is much greater than (HO) for most atmospheres, it is useful as a peroxy radical detector. Operation of the instrument depends on the creation of a chemical chain reaction which is initiated as HO2 and RO2 radicals in ambient air encounter added NO gas; this forms an NO2 molecule and an HO or RO radical: HO2(RO2) + NO yields HO(RO) + NO2. RO radicals react relatively efficiently with O2 to form an HO2 radical, and subsequently an HO-radical, by reaction with NO. CO gas added to the reaction chamber during part of the operating cycle, recycles the HO to HO2; HO + CO (+O2) yields HO2 + CO2. The reaction sequence may form several hundred NO2 molecules per HO2 (RO2) originally present, before chain termination occurs. The added CO is replaced by N2 addition periodically so that the chain reaction is suppressed, and a 'blank' signal resulting from NO2, O3 and possibly other NO2-forming species (non-chain processes) in ambient air is recorded. The difference between the signal with and without CO is proportional to the peroxy radical concentration. The NO2 produced is monitored using a sensitive luminol chemiluminescence detector system. In the NCAR instrument the length of the amplification chain is determined using a stable source of HO2 radicals (H2O2 thermal decomposition); the ratio of the signal seen with CO present to that with N2 present gives the sensitivity of the instrument to HO2 (molecules of NO2 formed/peroxy radical). The instrument is automated to carry out in hourly repeated cycles: (1) chain length determination; (2) NO2 calibration; and (3) linearity check on the response of signals. One minute averages of signals are normally recorded. The sensitivity of the instrument to detect peroxy radicals is in the pptv range. The present instrument has operated continuously (24 hr/day) in the field studies which extended over a period of several weeks. The major advantages of this instrument are as follows: (1) its relative simplicity; (2) low power requirements; and (3) its rapid response to all types of peroxy radicals--HO2, CH3O2 and the higher alkyl and acyl peroxy radicals; however not all RO2 species generate HO2 radicals with perfect efficiency and hence have somewhat lower response/molecule than HO2 radicals.

Cantrell, Christopher↗
DOE OSTI2020

Materials Data on HoAl4Ni by Materials Project

HoNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Ho–Ni bond lengths are 3.13 Å. There are a spread of Ho–Al bond distances ranging from 2.98–3.38 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Ho and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.32–2.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to four equivalent Ho and six Al atoms. There are four shorter (2.86 Å) and two longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Ho, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa4Ni by Materials Project

HoNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Ho–Ni bond lengths are 3.13 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.39 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.35–2.50 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Ho, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–3.00 Å. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Ho, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ho and six Ga atoms.

36 MATERIALS SCIENCE↗
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↗