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DOE OSTI2020

Materials Data on Ho6Co2Sn by Materials Project

Ho6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Ho–Co bond lengths. There are one shorter (3.07 Å) and one longer (3.31 Å) Ho–Sn bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.90 Å) and one longer (3.13 Å) Ho–Co bond lengths. There are one shorter (3.20 Å) and one longer (3.62 Å) Ho–Sn bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.72 Å) and two longer (2.85 Å) Ho–Co bond lengths. The Ho–Sn bond length is 3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.72 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ho atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho12Co5Bi by Materials Project

Ho12Co5Bi crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to four Co and one Bi atom. There are a spread of Ho–Co bond distances ranging from 2.87–3.23 Å. The Ho–Bi bond length is 3.60 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.67 Å) and two longer (2.84 Å) Ho–Co bond lengths. The Ho–Bi bond length is 3.43 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Ho–Co bond distances ranging from 2.67–3.35 Å. The Ho–Bi bond length is 3.40 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.34 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Ho and one Co atom. The Co–Co bond length is 2.21 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Ho atoms. Bi is bonded in a cuboctahedral geometry to twelve Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Sb2Pd by Materials Project

Ho5PdSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Sb atoms. The Ho–Pd bond length is 2.87 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ho–Sb bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd square pyramids. The Ho–Pd bond length is 2.99 Å. There are two shorter (3.12 Å) and two longer (3.13 Å) Ho–Sb bond lengths. In the third Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd trigonal bipyramids. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.19 Å) and two longer (3.21 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Sb atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Ho–Pd bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.30–3.56 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMnSn2 by Materials Project

HoMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.08–3.34 Å. In the second Ho site, Ho is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing HoSn7 pentagonal bipyramids. There are a spread of Ho–Sn bond distances ranging from 3.04–3.30 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.89 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.80–2.87 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Ho and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Ho and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ho and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Ho and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Ho, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Ge10 by Materials Project

Ho11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing HoGe7 pentagonal bipyramids. There are a spread of Ho–Ge bond distances ranging from 2.88–3.34 Å. In the second 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 2.78–3.44 Å. In the third Ho site, Ho is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.21 Å) and four longer (3.26 Å) Ho–Ge bond lengths. In the fourth 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 2.91–3.09 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Ho atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Ho atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ni17 by Materials Project

Ho2Ni17 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 eighteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.89–3.21 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to twenty Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.82–3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Ho and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.71 Å. In the second Ni site, Ni is bonded to two equivalent Ho and ten Ni atoms to form NiHo2Ni10 cuboctahedra that share corners with fourteen NiHo2Ni10 cuboctahedra, edges with six equivalent NiHo3Ni9 cuboctahedra, and faces with ten NiHo2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.39 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Ho and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.51 Å. In the fourth Ni site, Ni is bonded to three Ho and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiHo3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17 by Materials Project

Ho2Fe17 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 eighteen Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.97–3.28 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.78 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with fourteen FeHo2Fe10 cuboctahedra, edges with six equivalent FeHo3Fe9 cuboctahedra, and faces with ten FeHo2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.46 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.59 Å. In the fourth Fe site, Fe is bonded to three Ho and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeHo3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGe2Ir by Materials Project

HoIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.23 Å) and two longer (3.29 Å) Ho–Ir bond lengths. There are a spread of Ho–Ge bond distances ranging from 2.95–3.51 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Ho–Ir bond lengths are 3.17 Å. There are a spread of Ho–Ge bond distances ranging from 3.25–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Ho and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGaAu by Materials Project

HoAuGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. There are a spread of Ho–Au bond distances ranging from 3.05–3.23 Å. There are a spread of Ho–Ga bond distances ranging from 3.12–3.27 Å. Au is bonded in a 2-coordinate geometry to six equivalent Ho, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.84 Å. There are two shorter (2.60 Å) and one longer (2.90 Å) Au–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Au, and one Ga atom. The Ga–Ga bond length is 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7In(CoGe3)4 by Materials Project

Ho7In(CoGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Ho–Co bond lengths are 3.03 Å. Both Ho–In bond lengths are 3.32 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.08 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Ho–Co bond lengths are 3.14 Å. There are eight shorter (2.98 Å) and four longer (3.18 Å) Ho–Ge bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Ho–Co bond lengths are 3.34 Å. There are a spread of Ho–Ge bond distances ranging from 3.04–3.27 Å. Co is bonded in a 5-coordinate geometry to five Ho and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.33–2.45 Å. In is bonded to eight equivalent Ho and four equivalent Ge atoms to form face-sharing InHo8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, one Co, one In, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Ho, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to five Ho, two equivalent Co, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Al43Mo4 by Materials Project

Ho6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one Mo, and fifteen Al atoms. The Ho–Ho bond length is 3.42 Å. The Ho–Mo bond length is 3.49 Å. There are a spread of Ho–Al bond distances ranging from 3.07–3.44 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) Mo–Al bond lengths. In the second Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.06 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–3.04 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one Mo, and six Al atoms. Both Al–Al bond lengths are 2.82 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo and four equivalent Al atoms. In the fifth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of corner and face-sharing AlHo3Al9 cuboctahedra. In the sixth Al site, Al is bonded in a 2-coordinate geometry to one Ho, two Mo, and five Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ho, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Al3Ir)3 by Materials Project

Ho2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ho–Al bond distances ranging from 3.04–3.14 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.56 Å) and four longer (2.62 Å) Ir–Al bond lengths. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.55–2.61 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Fe17C by Materials Project

Ho2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ho–Fe bond distances ranging from 3.00–3.30 Å. The Ho–C bond length is 2.50 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form FeHo2Fe10 cuboctahedra that share corners with eight FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, and faces with eight FeHo2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, edges with four equivalent FeHo3Fe9 cuboctahedra, faces with eight FeHo2Fe10 cuboctahedra, and faces with two equivalent CHo2Fe4 octahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to three equivalent Ho and nine Fe atoms to form FeHo3Fe9 cuboctahedra that share corners with twelve FeHo2Fe10 cuboctahedra, corners with two equivalent CHo2Fe4 octahedra, edges with six FeHo2Fe10 cuboctahedra, faces with seven FeHo2Fe10 cuboctahedra, and a faceface with one CHo2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are one shorter (2.50 Å) and one longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two equivalent Ho and four Fe atoms to form CHo2Fe4 octahedra that share corners with ten FeHo2Fe10 cuboctahedra and faces with eight FeHo2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2As2(HO)18 by Materials Project

MgAl2As2(H7O8)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one MgAl2As2(H7O8)2 framework. In the MgAl2As2(H7O8)2 framework, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.89–1.95 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Al3+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comprehensive Synthesis and Structural Trends in Tetramethyl Diglycolamide (TMDGA) Nitrate Complexes with Lanthanides and Americium

Complexes of N,N,N',N'-tetramethyl diglycolamide (TMDGA), a hydrophilic diglycolamide (DGA) proposed as an aqueous phase holdback reagent, have been crystallized for the majority of the lanthanide series (excluding promethium), yttrium, and americium to deepen our structural understanding of trivalent metal ion (M 3+ ) DGA coordination compounds in the presence of nitrate counter-anions. The presented collection of 16 complexes with accompanying single-crystal structures, taking formulas [M(TMDGA) 3 ][M(NO 3 ) 6 ] (M = La, Ce, Pr, Nd, Sm, Am), [M(TMDGA) 3 ][M(NO 3 ) 5 (H 2 O)] 1–x [M(NO 3 ) 4 (H 2 O) 2 ] x (NO 3 ) 1+x (M = Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb), [M(TMDGA) 3 ] 2 [M(NO 3 ) 4 (H 2 O) 2 ] 0.75 [M(NO 3 ) 5 (H 2 O)] 1.25 (NO 3 ) 2.75 ·H 2 O (M = Lu), and [M(TMDGA) 3 ][M(NO 3 ) 5 (H 2 O)](NO 3 )·CH 3 OH (M = Y) were all synthesized via solvent diffusion of reaction mixtures containing the metal nitrate M(NO 3 ) 3 ·nH 2 O and TMDGA. Single-crystal X-ray diffraction analyses of these new structures show that each TMDGA complex comprises of three TMDGA ligands coordinating the metal ion via carbonyl and etheric oxygen atoms forming [M(TMDGA) 3 ] 3+ cations. Spectroscopy measurements under high pressure displayed notable differences in the f → f transition shifting between that of Nd(III) and Am(III). Shifting of transitions by 2.0 nm were observed in Nd up to 8.50 ± 0.09 GPa, while Am saw shifting between 11.0 to 13.5 nm at pressures up to 20.06 ± 1.90 GPa. The local geometry in these complexes is a distorted spherical capped square antiprism (CSAPR-9) except for of the yttrium complex, which exhibits a distorted spherical tricapped trigonal prismatic (TCTPR-9) geometry. Further, the anions that form concomitantly with the TMDGA complexes are composed of hexanitrato species for the early lanthanide ions (lanthanum to samarium); whereas the remaining smaller lanthanides did not possess sufficiently large ionic radii to coordinate six bidentate nitrate anions, instead, one or two nitrate anions are situated in the outer sphere. The systematic progression of changes in the anionic environments of these complexes outlines the changing coordination habits afforded by the lanthanide contraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on HoP2(HO2)5 by Materials Project

(HoP2H5O9)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one HoP2H5O9 framework. In the HoP2H5O9 framework, Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one P and one H atom. In the second O site, O is bonded in a distorted water-like geometry to one Ho and two H atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ho and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ho and two H atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ho and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Ho and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Al3Ru)4 by Materials Project

Ho3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Ho–Ru bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.55–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(Al3Os)4 by Materials Project

Ho3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Ho–Os bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.55–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Os atoms.

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