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At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoAlCu4 by Materials Project

HoCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.98 Å) and twelve longer (3.27 Å) Ho–Cu bond lengths. All Ho–Al bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, six equivalent Cu, and three equivalent Al atoms to form CuHo3Al3Cu6 cuboctahedra that share corners with nine equivalent AlHo3Cu9 cuboctahedra, corners with twelve equivalent CuHo4Al2Cu6 cuboctahedra, edges with six equivalent CuHo3Al3Cu6 cuboctahedra, faces with three equivalent AlHo3Cu9 cuboctahedra, and faces with twenty CuHo3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Al bond lengths are 2.98 Å. In the second Cu site, Cu is bonded to four equivalent Ho, six Cu, and two equivalent Al atoms to form distorted CuHo4Al2Cu6 cuboctahedra that share corners with four equivalent AlHo3Cu9 cuboctahedra, corners with twenty CuHo3Al3Cu6 cuboctahedra, edges with ten equivalent CuHo4Al2Cu6 cuboctahedra, faces with six equivalent AlHo3Cu9 cuboctahedra, and faces with sixteen CuHo3Al3Cu6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.60 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.50 Å. Al is bonded to three equivalent Ho and nine Cu atoms to form distorted AlHo3Cu9 cuboctahedra that share corners with twenty-one CuHo3Al3Cu6 cuboctahedra, edges with six equivalent AlHo3Cu9 cuboctahedra, faces with two equivalent AlHo3Cu9 cuboctahedra, and faces with twenty-one CuHo3Al3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAlNi4 by Materials Project

HoNi4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.90 Å) and twelve longer (3.16 Å) Ho–Ni bond lengths. All Ho–Al bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ho, six equivalent Ni, and three equivalent Al atoms to form NiHo3Al3Ni6 cuboctahedra that share corners with nine equivalent AlHo3Ni9 cuboctahedra, corners with twelve equivalent NiHo4Al2Ni6 cuboctahedra, edges with six equivalent NiHo3Al3Ni6 cuboctahedra, faces with three equivalent AlHo3Ni9 cuboctahedra, and faces with twenty NiHo3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. All Ni–Al bond lengths are 2.90 Å. In the second Ni site, Ni is bonded to four equivalent Ho, six Ni, and two equivalent Al atoms to form distorted NiHo4Al2Ni6 cuboctahedra that share corners with four equivalent AlHo3Ni9 cuboctahedra, corners with twenty NiHo3Al3Ni6 cuboctahedra, edges with ten equivalent NiHo4Al2Ni6 cuboctahedra, faces with six equivalent AlHo3Ni9 cuboctahedra, and faces with sixteen NiHo3Al3Ni6 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.54 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.42 Å. Al is bonded to three equivalent Ho and nine Ni atoms to form distorted AlHo3Ni9 cuboctahedra that share corners with twenty-one NiHo3Al3Ni6 cuboctahedra, edges with six equivalent AlHo3Ni9 cuboctahedra, faces with two equivalent AlHo3Ni9 cuboctahedra, and faces with twenty-one NiHo3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSi3Ir by Materials Project

HoIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Si atoms. All Ho–Ir bond lengths are 3.32 Å. There are a spread of Ho–Si bond distances ranging from 3.07–3.36 Å. Ir is bonded in a 5-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.33 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Ho, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Ho, two equivalent Ir, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo3 by Materials Project

CsHo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Ho atoms to form CsHo12 cuboctahedra that share corners with twelve equivalent CsHo12 cuboctahedra, edges with twenty-four equivalent HoCs4Ho8 cuboctahedra, faces with six equivalent CsHo12 cuboctahedra, and faces with twelve equivalent HoCs4Ho8 cuboctahedra. All Cs–Ho bond lengths are 3.75 Å. Ho is bonded to four equivalent Cs and eight equivalent Ho atoms to form distorted HoCs4Ho8 cuboctahedra that share corners with twelve equivalent HoCs4Ho8 cuboctahedra, edges with eight equivalent CsHo12 cuboctahedra, edges with sixteen equivalent HoCs4Ho8 cuboctahedra, faces with four equivalent CsHo12 cuboctahedra, and faces with fourteen equivalent HoCs4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Ga3Ir)3 by Materials Project

Ho2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.01–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.58–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ir, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9B5S21 by Materials Project

Ho9B5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 three HoS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.63–2.91 Å. In the second 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 2.63–3.08 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.68–2.97 Å. In the fourth 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 2.63–3.13 Å. In the fifth 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 2.69–2.95 Å. In the sixth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS7 pentagonal bipyramids, corners with two BS4 tetrahedra, and an edgeedge with one BS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.63–2.88 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two HoS7 pentagonal bipyramids and an edgeedge with one HoS7 pentagonal bipyramid. There are a spread of B–S bond distances ranging from 1.94–1.97 Å. In the second B3+ site, B3+ is bonded to four S2- atoms to form BS4 tetrahedra that share corners with two HoS7 pentagonal bipyramids and an edgeedge with one HoS7 pentagonal bipyramid. There is three shorter (1.95 Å) and one longer (1.97 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All B–S bond lengths are 1.83 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one B3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one B3+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ho3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ho3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one B3+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one B3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one B3+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Ho3+ and one B3+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one B3+ atom. In the thirteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one B3+ atom. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoEr by Materials Project

ErHo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Ho atoms to form ErHo6Er6 cuboctahedra that share corners with eighteen equivalent ErHo6Er6 cuboctahedra, edges with six equivalent ErHo6Er6 cuboctahedra, edges with twelve equivalent HoHo6Er6 cuboctahedra, faces with eight equivalent ErHo6Er6 cuboctahedra, and faces with twelve equivalent HoHo6Er6 cuboctahedra. All Er–Er bond lengths are 3.57 Å. All Er–Ho bond lengths are 3.51 Å. Ho is bonded to six equivalent Er and six equivalent Ho atoms to form HoHo6Er6 cuboctahedra that share corners with eighteen equivalent HoHo6Er6 cuboctahedra, edges with six equivalent HoHo6Er6 cuboctahedra, edges with twelve equivalent ErHo6Er6 cuboctahedra, faces with eight equivalent HoHo6Er6 cuboctahedra, and faces with twelve equivalent ErHo6Er6 cuboctahedra. All Ho–Ho bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCo4Ni by Materials Project

HoCo4Ni crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Ni atoms. There are three shorter (2.83 Å) and twelve longer (3.15 Å) Ho–Co bond lengths. All Ho–Ni bond lengths are 2.83 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ho, six equivalent Co, and three equivalent Ni atoms to form distorted CoHo3Co6Ni3 cuboctahedra that share corners with nine equivalent NiHo3Co9 cuboctahedra, corners with twelve equivalent CoHo4Co6Ni2 cuboctahedra, edges with six equivalent CoHo3Co6Ni3 cuboctahedra, faces with three equivalent NiHo3Co9 cuboctahedra, and faces with twenty CoHo3Co6Ni3 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Ni bond lengths are 2.83 Å. In the second Co site, Co is bonded to four equivalent Ho, six Co, and two equivalent Ni atoms to form CoHo4Co6Ni2 cuboctahedra that share corners with four equivalent NiHo3Co9 cuboctahedra, corners with twenty CoHo3Co6Ni3 cuboctahedra, edges with ten equivalent CoHo4Co6Ni2 cuboctahedra, faces with six equivalent NiHo3Co9 cuboctahedra, and faces with sixteen CoHo3Co6Ni3 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Ni bond lengths are 2.42 Å. Ni is bonded to three equivalent Ho and nine Co atoms to form distorted NiHo3Co9 cuboctahedra that share corners with twenty-one CoHo3Co6Ni3 cuboctahedra, edges with six equivalent NiHo3Co9 cuboctahedra, faces with two equivalent NiHo3Co9 cuboctahedra, and faces with twenty-one CoHo3Co6Ni3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMg2 by Materials Project

Mg2Ho crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to five equivalent Mg and six equivalent Ho atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.30 Å. There are two shorter (3.42 Å) and four longer (3.43 Å) Mg–Ho bond lengths. Ho is bonded in a 12-coordinate geometry to twelve equivalent Mg and two equivalent Ho atoms. Both Ho–Ho bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyHo3 by Materials Project

Ho3Dy is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Dy atoms to form HoDy4Ho8 cuboctahedra that share corners with four equivalent DyHo12 cuboctahedra, corners with fourteen equivalent HoDy4Ho8 cuboctahedra, edges with six equivalent DyHo12 cuboctahedra, edges with twelve equivalent HoDy4Ho8 cuboctahedra, faces with four equivalent DyHo12 cuboctahedra, and faces with sixteen equivalent HoDy4Ho8 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.50–3.60 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Ho–Dy bond lengths. Dy is bonded to twelve equivalent Ho atoms to form DyHo12 cuboctahedra that share corners with six equivalent DyHo12 cuboctahedra, corners with twelve equivalent HoDy4Ho8 cuboctahedra, edges with eighteen equivalent HoDy4Ho8 cuboctahedra, faces with eight equivalent DyHo12 cuboctahedra, and faces with twelve equivalent HoDy4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probing the dynamics and bottleneck of the key atmospheric SO 2 oxidation reaction by the hydroxyl radical

SO 2 (Sulfur dioxide) is the major precursor to the production of sulfuric acid (H 2 SO 4 ), contributing to acid rain and atmospheric aerosols. Sulfuric acid formed from SO 2 generates light-reflecting sulfate aerosol particles in the atmosphere. This property has prompted recent geoengineering proposals to inject sulfuric acid or its precursors into the Earth’s atmosphere to increase the planetary albedo to counteract global warming. SO 2 oxidation in the atmosphere by the hydroxyl radical HO to form HOSO 2 is a key rate-limiting step in the mechanism for forming acid rain. However, the dynamics of the HO + SO 2 → HOSO 2 reaction and its slow rate in the atmosphere are poorly understood to date. Herein, we use photoelectron spectroscopy of cryogenically cooled HOSO 2 – anion to access the neutral HOSO 2 radical near the transition state of the HO + SO 2 reaction. Spectroscopic and dynamic calculations are conducted on the first ab initio-based full-dimensional potential energy surface to interpret the photoelectron spectra of HOSO 2 – and to probe the dynamics of the HO + SO 2 reaction. In addition to the finding of a unique pre-reaction complex (HO⋯SO 2 ) directly connected to the transition state, dynamic calculations reveal that the accessible phase space for the HO + SO 2 → HOSO 2 reaction is extremely narrow, forming a key reaction bottleneck and slowing the reaction rate in the atmosphere, despite the low reaction barrier. This study underlines the importance of understanding the full multidimensional potential energy surface to elucidate the dynamics of complex bimolecular reactions involving polyatomic reactants.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1973

The reactions of HO2 with CO and NO and the reaction of O(1D) with H2O

HO2 radicals were generated by the photolysis of N2O at 2139 A in the presence of excess H2O or H2 and smaller amounts of CO and O2. The O(1D) atoms produced from the photolysis of N2O to give HO radicals or H2 to give HO + H. With H2O two HO radicals are produced for each O(1D) removed low pressures (i.e. approximately 20 torr H2O), but the HO yield drops as the pressure is raised. This drop is attributed to the insertion reaction: O(1D) + H2O + M yields H2O2 +M. The HO radicals generated can react with either CO or H2 to produce H atoms which then add to O2 to produce HO2. Two reactions are given for the reactions of the HO radicals, in the absence of NO.

Simonaitis, R.↗
NASA NTRS2001

Establishing the Dependence of [HO2]/[OH] on Temperature, Halogen Loading, O3, and NO(x) Based on in Situ Measurements from the NASA ER-2

In situ observations of OH and HO2 from the Airborne Southern Hemisphere Ozone Experiment/Measurements for Assessing the Effects of Stratospheric Aircraft (ASHOE/MAESA), Stratospheric TRacers of Atmospheric Transport (STRAT), and Polar Ozone Loss in the Arctic Region in Summer (POLARIS) NASA ER-2 field campaigns are used to examine the partitioning of HO(x) in the lower stratosphere (tropopause to approx.21 km) and upper troposphere (approx.10 km to tropopause). These measurements span a latitude range from 70degS to 90degN and a variety of atmospheric conditions as a result of seasonal changes and altitude. The response of the observed [HO2]/[OH] to changes in temperature, [03], [CO], [NO], [CIO], and [BrO] is investigated. The measured ratio is accurately described (approx.+/-10%) by a steady-state model constrained by the measured mixing ratios of O3, CO, NO, CIO, and BrO, where the model is valid for conditions of HO(x) cycling much faster than HO(x) production and loss. The concentration of HO2 depends on [OH], which, to first order, has been observed to be a simple function of the solar zenith angle in the lower stratosphere. The partitioning between OH and HO2 is controlled by the local chemistry between the HO, radicals and O3, CO, NO, CIO, and BrO. The response of [HO(x)] to changes in [NO(x)] and [O3] is demonstrated. Further observations are necessary to illustrate the response of HO(x) to changes in halogen concentrations. A quantitative understanding of [HO2]/[OH] is important, since many of the reactions that control this ratio are directly involved in catalytic removal of O3 in the lower stratosphere and production of O3 in the upper troposphere.

Lanzendorf, E. J.↗
DOE OSTI2020

Materials Data on HoGaNi by Materials Project

HoNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to five equivalent Ni and six equivalent Ga atoms. There are a spread of Ho–Ni bond distances ranging from 2.81–3.06 Å. There are a spread of Ho–Ga bond distances ranging from 2.99–3.11 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.51–2.64 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSnPd by Materials Project

HoPdSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sn atoms. There are a spread of Ho–Pd bond distances ranging from 3.10–3.39 Å. There are a spread of Ho–Sn bond distances ranging from 3.20–3.33 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.89 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCdCu4 by Materials Project

HoCu4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent Cd atoms. All Ho–Cu bond lengths are 2.99 Å. All Ho–Cd bond lengths are 3.12 Å. Cu is bonded to three equivalent Ho, six equivalent Cu, and three equivalent Cd atoms to form a mixture of edge, corner, and face-sharing CuHo3Cd3Cu6 cuboctahedra. There are three shorter (2.53 Å) and three longer (2.56 Å) Cu–Cu bond lengths. All Cu–Cd bond lengths are 2.98 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2InGe2 by Materials Project

Ho2InGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to four equivalent In and six equivalent Ge atoms. All Ho–In bond lengths are 3.43 Å. There are two shorter (2.96 Å) and four longer (3.07 Å) Ho–Ge bond lengths. In is bonded to eight equivalent Ho and four equivalent Ge atoms to form a mixture of corner and face-sharing InHo8Ge4 cuboctahedra. All In–Ge bond lengths are 2.94 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Ho, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMg2Cu9 by Materials Project

Mg2HoCu9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.89–2.93 Å. Ho is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.88 Å) and twelve longer (3.23 Å) Ho–Cu bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho and nine Cu atoms. There are six shorter (2.50 Å) and three longer (2.88 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three equivalent Mg, two equivalent Ho, and seven Cu atoms to form a mixture of edge, corner, and face-sharing CuHo2Mg3Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.47–2.52 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho and nine Cu atoms. In the fourth Cu site, Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form CuMg6Cu6 cuboctahedra that share corners with twelve equivalent CuHo2Mg3Cu7 cuboctahedra, edges with six equivalent CuMg6Cu6 cuboctahedra, and faces with eighteen equivalent CuHo2Mg3Cu7 cuboctahedra.

36 MATERIALS SCIENCE↗