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DOE OSTI2020

Materials Data on Lu(HO)3 by Materials Project

Lu(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.06–2.51 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form distorted corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.06–2.36 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Lu–O bond distances ranging from 2.17–2.34 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.53 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.23 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Lu3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Lu3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Lu3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(HO)3 by Materials Project

In(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of In–O bond distances ranging from 2.09–2.39 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of In–O bond distances ranging from 2.13–2.31 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of In–O bond distances ranging from 2.08–2.43 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.70 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.56 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the ninth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two In3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two In3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two In3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two In3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(HO)3 by Materials Project

Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.01 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.07 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.12 Å. There are twenty-four inequivalent H1+ sites. In the first 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 second 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 third 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 fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. In the eighteenth 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 nineteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first 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 twenty-second 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 twenty-third 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 twenty-fourth 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 twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. 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 single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Al3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Single Particle Cathodoluminescence Spectroscopy with Sub-20 nm, Electron-Stable Phosphors

Lanthanide-doped nanophosphors have emerged as promising optical labels for high-resolution, "multicolor"electron microscopy. Here, we develop a library of 11 unique lanthanide-doped nanophosphors with average edge lengths of 15.2 ± 2.0 nm (N = 4284). These nanophosphors consist of an electron-stable BaYF5 host lattice doped at 25% atomic concentration with the lanthanides Pr 3+ , Nd 3+ , Sm 3+ , Eu 3+ , Tb 3+ , Dy 3+ , Ce 3+ , Ho 3+ , Er 3+ , Tm 3+ , and Yb 3+ . Under ~100 pA/nm 2 beam beam current in a transmission electron microscope, each nanophosphor species exhibits strong cathodoluminescence spectra with sharp characteristic emission lines for each lanthanide. The bright emission and stability of these nanoparticles enable not only ensemble, but also single-particle cathodoluminescence spectroscopy, which we demonstrate with BaYF 5 :Ln 3+ , where Ln 3+ = Tb 3+ , Ho 3+ , Er 3+ , Sm 3+ , Eu 3+ , or Pr 3+ . Single-particle cathodoluminescence corresponds directly with HAADF intensity across nanoparticles, confirming high spatial localization of the measured cathodoluminescence signal of lanthanide-doped nanophosphors. Furthermore, our synthesis and characterization of sub-20 nm, electron-stable nanophosphors provides a robust material platform to achieve single-molecule labeled correlative cathodoluminescence electron microscopy, a critical foundation for high-resolution correlation of single molecules within the context of cellular ultrastructure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Covalency of M–N Bonds in Isomorphous Lanthanide and Actinide 5-(2-Pyridyl)-1H-tetrazolate Complexes

Experimental and computational analyses of [M(pdtz) 3 (H 2 O) 3 ]·3.5H 2 O (M 3+ = Pu 3+ −Cm 3+ , La 3+ −Nd 3+ , and Sm 3+ −Ho 3+ , pdtz− = 5-(2-pyridyl)-1H-tetrazolate) were conducted to understand potential differences in bonding between lanthanide and actinide complexes with a N-donor ligand. Structural analyses show that the An−N bond distances in the Pu 3+ , Am 3+ , and Cm 3+ complexes are within error of one another. Whereas in the lanthanide series, there is a nearly linear decrease in the Ln−N bond lengths from La 3+ to Ho 3+ (excluding Pm 3+ ). The An−N bond lengths are ∼0.015 Å shorter than their similarly-sized lanthanide analogs, in agreement with computational results that suggest greater covalent character in these bonds versus those with lanthanides. QTAIM analysis indicates that the An−N orbital mixing remains essentially unchanged from Pu 3+ to Cm 3+ , consistent with the nearly identical An−N bond lengths. However, upon deconvolution of the NLMOs into orbital compositions, the metal orbital contributions to An−N bonding decreases slightly overall wherein the 6d involvement remains constant, 7s involvement slightly increases, and 5f participation decreases. The molecular orbital energy diagram indicates that energy degeneracy between the 5f metal and 2p ligand orbitals increases from Pu 3+ to Cm 3+ and counteracts the contraction of the 5f orbtials. Together with prior reports of decreasing energy degeneracy between 5f and 3p orbitals from Np 3+ to Cf 3+ , these observations provide guidance on understanding how chemical bonding evolves in the actinide series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Magnetic and Magnetocaloric Properties of the A 2 LnSbO 6 Lanthanide Oxides on the Frustrated fcc Lattice

Frustrated lanthanide oxides are promising candidates for cryogen-free magnetic refrigeration due to their suppressed ordering temperatures and high magnetic moments. While much attention has been paid to the garnet and pyrochlore lattices, the magnetocaloric effect in frustrated face-centered cubic (fcc) lattices remains relatively unexplored. We previously showed that the frustrated fcc double perovskite Ba 2 GdSbO 6 is a top-performing magnetocaloric material (per mol Gd) because of its small nearest-neighbor interaction between spins. Here we investigate different tuning parameters to maximize the magnetocaloric effect in the family of fcc lanthanide oxides, A 2 LnSbO 6 (A = {Ba 2+ , Sr 2+ } and Ln = {Nd 3+ , Tb 3+ , Gd 3+ , Ho 3+ , Dy 3+ , Er 3+ }), including chemical pressure via the A site cation and the magnetic ground state via the lanthanide ion. Bulk magnetic measurements indicate a possible trend between magnetic short-range fluctuations and the field-temperature phase space of the magnetocaloric effect, determined by whether an ion is a Kramers or a non-Kramers ion. We report for the first time on the synthesis and magnetic characterization of the Ca 2 LnSbO 6 series with tunable site disorder that can be used to control the deviations from Curie–Weiss behavior. Taken together, these results suggest fcc lanthanide oxides as tunable systems for magnetocaloric design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Expanding the Transuranic Metal–Organic Framework Portfolio: The Optical Properties of Americium(III) MOF-76

Reported here is the synthesis, crystal structure, and solid-state characterization of a new americium containing metal–organic framework (MOF), [Am(C 9 H 3 O 6 )(H 2 O)], MOF-76(Am). This material is constructed from Am 3+ metal centers and 1,3,5-tricarboxylic acid (BTC) ligands, forming a porous three-dimensional framework that is isostructural with several known trivalent lanthanide (Ln) analogs (e.g., Ce, Nd, and Sm–Lu). The Am 3+ ions have seven coordinates and assume a distorted, capped trigonal prismatic geometry with C1 symmetry. The Am 3+ –O bonds were studied via infrared spectroscopy and compared to several MOF-76(Ln) analogs, where Ln = Nd 3+ , Eu 3+ , Tb 3+ , and Ho 3+ . The results show that the strength of the ligand carboxylate stretching and bending modes increase with Nd 3+ < Eu 3+ < Am 3+ < Tb 3+ < Ho 3+ , suggesting the metal–oxygen bonds are predominantly ionic. Optical absorbance spectroscopy measurements reveal strong f–f transitions; some exhibit pronounced crystal field splitting. The photoluminescence spectrum contains weak Am 3+ -based emission that is achieved through direct and indirect metal center excitation. The weak emissive behavior is somewhat surprising given that ligand-to-metal resonance energy transfer is efficient in the isoelectronic Eu 3+ (4f 6 ) and related Tb 3+ (4f 8 ) analogs. The optical properties were explored further within a series of heterometallic MOF-76(Tb 1–x Am x ) (x = 0.8, 0.2, and 0.1) samples, and the results reveal enhanced Am 3+ photoluminescence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Generalized Approach to Photon Avalanche Upconversion in Luminescent Nanocrystals

Photon avalanching nanoparticles (ANPs) exhibit extremely nonlinear upconverted emission valuable for subdiffraction imaging, nanoscale sensing, and optical computing. Avalanching has been demonstrated with Tm 3+ -, Pr 3+ -, or Nd 3+ -doped nanocrystals, but their emission is limited to a few wavelengths and materials. Here, we utilize Gd 3+ -assisted energy migration to tune the emission wavelengths of Tm 3+ -sensitized ANPs and generate highly nonlinear emission from Eu 3+ , Tb 3+ , Ho 3+ , and Er 3+ ions. The upconversion intensities of these spectrally discrete ANPs scale with nonlinearity factor s = 10-17 under 1064 nm excitation at power densities as low as 7 kW cm -2 . This strategy for imprinting avalanche behavior on remote emitters can be extended to fluorophores adjacent to ANPs, as here we demonstrate with CdS/CdSe/CdS core/shell/shell quantum dots. ANPs with rationally designed energy transfer networks provide the means to transform conventional linear emitters into a highly nonlinear ones, expanding the use of photon avalanching in biological, chemical, and photonic applications.

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

Materials Data on Ho(NO3)3 by Materials Project

Ho(NO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ho(NO3)3 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.34–2.68 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ho3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ho3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(AlCl4)3 by Materials Project

Ho(AlCl4)3 crystallizes in the trigonal P3_112 space group. The structure is one-dimensional and consists of one Ho(AlCl4)3 ribbon oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ho–Cl bond distances ranging from 2.72–2.92 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.24 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ho3+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ho3+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Ho3+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ho3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CuS)3 by Materials Project

Ho(CuS)3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ho(CuS)3 sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with nine CuS4 tetrahedra, edges with six equivalent HoS6 octahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.72 Å) and three longer (2.84 Å) Ho–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are three shorter (2.34 Å) and one longer (2.48 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.27 Å) and three longer (2.43 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and four equivalent Cu1+ atoms to form distorted SHo3Cu4 pentagonal bipyramids that share corners with three equivalent SHo3Cu3 octahedra, edges with three equivalent SHo3Cu3 octahedra, and edges with nine equivalent SHo3Cu4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the second S2- site, S2- is bonded to three equivalent Ho3+ and three equivalent Cu1+ atoms to form distorted SHo3Cu3 octahedra that share corners with three equivalent SHo3Cu4 pentagonal bipyramids, corners with three equivalent SCu4 trigonal pyramids, edges with six equivalent SHo3Cu3 octahedra, and edges with three equivalent SHo3Cu4 pentagonal bipyramids. In the third S2- site, S2- is bonded to four Cu1+ atoms to form SCu4 trigonal pyramids that share corners with three equivalent SHo3Cu3 octahedra and corners with six equivalent SCu4 trigonal pyramids. The corner-sharing octahedral tilt angles are 68°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(IO3)3 by Materials Project

Ho(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two I5+ atoms. There are one shorter (1.93 Å) and one longer (2.45 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.80 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.90 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(PO3)3 by Materials Project

Ho(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.24–2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.22–2.27 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.27 Å) Ho–O bond lengths. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.24–2.26 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–27°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–37°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–26°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two HoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–30°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(ZnP)3 by Materials Project

Ho(ZnP)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent P3- atoms to form HoP6 octahedra that share corners with six equivalent ZnP4 tetrahedra, edges with six equivalent HoP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Ho–P bond lengths are 2.83 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Zn–P bond lengths are 2.30 Å. In the second Zn2+ site, Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with three equivalent HoP6 octahedra, corners with seven equivalent ZnP4 tetrahedra, and edges with three equivalent HoP6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are one shorter (2.40 Å) and three longer (2.47 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ho3+ and three equivalent Zn2+ atoms to form PHo3Zn3 octahedra that share corners with three equivalent PHo3Zn3 octahedra, corners with three equivalent PZn5 trigonal bipyramids, and edges with nine equivalent PHo3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P3- site, P3- is bonded to five Zn2+ atoms to form PZn5 trigonal bipyramids that share corners with six equivalent PHo3Zn3 octahedra and corners with six equivalent PZn5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(ClO4)3 by Materials Project

Ho(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ho is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ho–O bond distances ranging from 2.35–2.47 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ho and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ho and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Ho and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(IO3)3 by Materials Project

Ho(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.77 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.67 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ho3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.67 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.85 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗