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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbHoS2O9 by Materials Project

RbHoS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Ho, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ho, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb, one Ho, and one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one Ho atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Rb, one Ho, and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Rb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga8Fe by Materials Project

Ho2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with four equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent GaHo4Ga8 cuboctahedra, and faces with five equivalent HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 2.99–3.03 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent Ga atoms. All Ga–Ga bond lengths are 3.07 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with eight equivalent GaHo4Ga8 cuboctahedra, edges with four equivalent HoGa12 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with five equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. The Ga–Ga bond length is 2.54 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Ho, two equivalent Fe, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. Both Ga–Ga bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe5P3 by Materials Project

HoFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.11 Å. There are a spread of Ho–P bond distances ranging from 2.78–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.30 Å. In the third Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.36 Å. In the fourth Fe site, Fe is bonded to three equivalent Ho and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeHo3P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded to one Ho and four P atoms to form distorted FeHoP4 tetrahedra that share corners with nine FeHo3P4 tetrahedra, edges with five FeHoP4 tetrahedra, and faces with two equivalent FeHo3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4MgGe4 by Materials Project

MgHo4Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.75–3.14 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.30 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.84–3.05 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Ho, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Ho, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(HoGe)4 by Materials Project

Ho4LiGe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.70–3.17 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.38 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.85–3.03 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Ho, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Ho, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Ho, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo(SO5)2 by Materials Project

KHo(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.62–3.30 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Ho atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ho, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Ho, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Ho atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe11Re by Materials Project

HoReFe11 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to one Re and nineteen Fe atoms. The Ho–Re bond length is 3.10 Å. There are a spread of Ho–Fe bond distances ranging from 3.01–3.24 Å. Re is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Re–Fe bond distances ranging from 2.37–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Re, and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeHo2Fe9Re cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe10 cuboctahedra. There are four shorter (2.60 Å) and two longer (2.70 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Ho, two equivalent Re, and eight Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe8Re2 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ho, one Re, and nine Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeHo2Fe9Re cuboctahedra. All Fe–Fe bond lengths are 2.61 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, one Re, and twelve Fe atoms. All Fe–Fe bond lengths are 2.88 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Re, and eleven Fe atoms. The Fe–Fe bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Ge3C by Materials Project

Ho5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Ho–Ge bond lengths are 3.04 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Ho–Ge bond distances ranging from 2.99–3.58 Å. Both Ho–C bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to nine Ho atoms. C is bonded to six equivalent Ho atoms to form face-sharing CHo6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Si3Pd by Materials Project

Ho2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing HoSi8Pd4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.18 Å) Ho–Pd bond lengths. There are four shorter (3.03 Å) and four longer (3.13 Å) Ho–Si bond lengths. In the second Ho site, Ho is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing HoSi12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.08 Å) Ho–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Ho and three equivalent Si atoms. All Pd–Si bond lengths are 2.41 Å. Si is bonded in a 1-coordinate geometry to six Ho, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3In5 by Materials Project

Ho3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ho–In bond distances ranging from 3.09–3.47 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Ho–In bond distances ranging from 3.19–3.49 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Ho and six In atoms. There are a spread of In–In bond distances ranging from 3.14–3.31 Å. In the second In site, In is bonded in a 6-coordinate geometry to six Ho and four In atoms. There are two shorter (3.04 Å) and one longer (3.22 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Ho and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5CuPb3 by Materials Project

Ho5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Ho–Cu bond lengths are 2.84 Å. There are a spread of Ho–Pb bond distances ranging from 3.16–3.61 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ho–Pb bond lengths are 3.27 Å. Cu is bonded to six equivalent Ho atoms to form face-sharing CuHo6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoZnGe by Materials Project

HoZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Ge atoms. All Ho–Zn bond lengths are 2.92 Å. All Ho–Ge bond lengths are 3.25 Å. In the second Ho site, Ho is bonded to six equivalent Ge atoms to form distorted edge-sharing HoGe6 octahedra. All Ho–Ge bond lengths are 2.99 Å. Zn is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 6-coordinate geometry to six Ho and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIn7Cu5 by Materials Project

HoCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Ho–Cu bond distances ranging from 3.54–3.66 Å. There are a spread of Ho–In bond distances ranging from 3.14–3.55 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ho, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–2.86 Å. There are a spread of Cu–In bond distances ranging from 2.70–2.97 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Ho, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.75–2.98 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Ho, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.01–3.17 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Ho, six Cu, and three In atoms. Both In–In bond lengths are 3.32 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Ho, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.04–3.12 Å. In the fourth In site, In is bonded to two equivalent Ho, four equivalent Cu, and six In atoms to form distorted edge-sharing InHo2In6Cu4 cuboctahedra. Both In–In bond lengths are 2.93 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Ho, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Role and Lifetime of Dissociative Heterogeneous Processes in Improving Simulated Ozone on Mars

Abstract Ozone simulated in Mars Global Climate Models (MGCMs) is used to assess the underlying chemistry occurring in the atmosphere. Currently, ozone total column abundance (TCA) is under‐predicted in MGCMs by up to 120%, implying missing or inaccurate chemistry in models. Heterogeneous reactions of hydroxyl radicals (HO X ) have been offered as an explanation for some of this bias, because they cause ozone to increase at locations where it's currently under‐predicted. We use four simulations to compare modeled ozone TCA with observations from the UVIS spectrometer aboard the ExoMars Trace Gas Orbiter to improve the representation of heterogeneous processes and their impact on ozone. We use a gas‐phase only run, a dissociative scheme, an adsorbed HO X retention scheme, and a hybrid scheme that combines the dissociative mechanism with the retention of HO X on water ice. We find retention of HO X is dependent on water ice sublimation, and ozone abundance increases when water ice persists for longer periods (1–20 sols). Over time, the loss of HO X causes a depletion in H 2 O 2 concentration (HO X reservoir), and thus allows ozone concentration to increase. When adsorbed HO X are desorbed and dissociate into other by‐products, HO X are not immediately available to destroy ozone. This results in larger ozone concentrations than if desorbed HO X are released directly back into their gaseous states. When using the hybrid scheme, ozone TCA is increased up to 50% where the ozone deficit is greatest, demonstrating the best agreement with observations, and implying that HO X radicals are both retained when adsorbed and dissociate.

Brown, M. A. J.↗
DOE OSTI2020

Materials Data on Ho2Ge5Rh3 by Materials Project

Ho2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to six Rh and ten Ge atoms. There are a spread of Ho–Rh bond distances ranging from 3.17–3.58 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.40 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ho and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.41–2.57 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ho and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.75 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to four equivalent Ho, three Rh, and four Ge atoms. There are two shorter (2.69 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, three Rh, and four Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho, three Rh, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSi3Rh5 by Materials Project

HoRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are two shorter (3.06 Å) and four longer (3.12 Å) Ho–Rh bond lengths. There are two shorter (3.06 Å) and four longer (3.09 Å) Ho–Si bond lengths. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.49 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.41–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are one shorter (2.37 Å) and four longer (2.52 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ho and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa3 by Materials Project

HoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HoGa12 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.09 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.01–3.08 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Ho and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.92–3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. Both Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa3 by Materials Project

HoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form a mixture of corner and face-sharing HoGa12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.10 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded to twelve Ga atoms to form a mixture of corner and face-sharing HoGa12 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.08 Å) Ho–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. There are two shorter (2.73 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ho and eight Ga atoms. All Ga–Ga bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗