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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Theoretical kinetics predictions for NH 2 + HO 2

Recent modeling studies of NH 3 oxidation, which are motivated by the prospective role of ammonia as a zero-carbon fuel, have indicated significant discrepancies between existing literature mechanisms. In this study high level theoretical kinetics predictions have been obtained for the reaction of NH 2 with HO 2 , which has previously been highlighted as an important reaction with high sensitivity and high uncertainty. The potential energy surface is explored with coupled cluster calculations including large basis sets and high-level corrections to yield high accuracy (~0.2 kcal/mol) estimates of the stationary point energies. Variational transition state theory is used to predict the microcanonical rate constants, which are then incorporated in master equation treatments of the temperature and pressure dependent kinetics. For the radical-radical channels, the microcanonical rates are obtained from variable reaction coordinate transition state theory implementing directly evaluated multireference electronic energies. The analysis yields predictions for the total rate constant as well as the branching to the NH 3 + O 2 , H 2 NO + OH, and HNO + H 2 O channels. Rate constants are also reported for the H 2 NO + OH reaction as they arise naturally from the analysis. The rate constant and branching fraction determined in this work for the NH 2 + HO 2 reaction deviate significantly from values used in most previous modeling studies. The fact that the main product channel is chain terminating, rather than propagating, has strong implications for modeling NH 3 ignition and oxidation, in particular at intermediate temperatures and elevated pressure.

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

Materials Data on Ho4Ni13C4 by Materials Project

Ho4Ni13C4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to eleven Ni and four equivalent C atoms. There are a spread of Ho–Ni bond distances ranging from 2.62–3.19 Å. All Ho–C bond lengths are 2.69 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.65–3.02 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ho and eight Ni atoms to form NiHo4Ni8 cuboctahedra that share corners with four equivalent CNi6 octahedra and faces with two equivalent NiHo4Ni8 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. There are four shorter (2.40 Å) and four longer (2.49 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to four Ho and two C atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a linear geometry to four Ho and two equivalent C atoms. Both Ni–C bond lengths are 1.92 Å. In the fourth Ni site, Ni is bonded in a single-bond geometry to four Ho, three Ni, and one C atom. Both Ni–Ni bond lengths are 2.41 Å. The Ni–C bond length is 1.86 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Ho and six Ni atoms. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four equivalent Ho, two equivalent Ni, and one C atom. The C–C bond length is 1.35 Å. In the second C site, C is bonded to six Ni atoms to form CNi6 octahedra that share corners with two equivalent NiHo4Ni8 cuboctahedra and corners with two equivalent CNi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring the Role of Neutral 4-Amino-1,2,4-triazole in the Formation of Hexanuclear f-Element Hydrolysis Products

Our recent observations of an unexpected Ce(III) hydrolysis product from the reaction of 4-amino-1,2,4-triazole (4-NH 2 -1,2,4-Triaz) with CeCl 3 ·7H 2 O, [Ce 6 (μ 3 -O) 4 (μ 3 -OH) 2 (μ 3 -Cl) 2 (Cl) 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ]·7H 2 O, the first high-nuclearity lanthanide complex where all Ln atoms are connected pairwise through 12 N-donor ligands or 12 neutral bridging ligands of any type, prompted us to explore the utility of this ligand in trapping additional f-element examples. Reactions of LnCl 3 ·6H 2 O (Ln = Nd, Eu, Ho) with a large excess of 4-NH 2 -1,2,4-Triaz (20 equiv) and with the addition of small amounts of water to help solubilize the metal salts led to the isolation of the unique hydrolysis products [Nd 6 (μ 3 -OH) 8 Cl 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ][Cl 4 ]·2H 2 O, [Eu 6 (μ 6 -Cl) 0.23 (μ 3 -O 0.77 ) 4 (μ 3 -O) 2.6 (μ 3 -Cl) 0.4 Cl 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ], and [Ho 6 (μ 6 -Cl) 0.21 (μ 3 -O 0.79 ) 4 (μ 3 -OH) 2 Cl 6 (μ 2 -4-NH 2 -1,2,4-Triaz) 12 ][Cl] 3.4 . Here, we also report a Ce(III) analogue prepared in glassware contaminated with Pb(OAc) 2 , namely, [Ce 6 (μ 3 -OH) 8 (BrPbBr 5 )(μ 2 -4-NH 2 -1,2,4-Triaz) 11.5 (OH 2 ) 6 ][Pb 0.84 Br 4.2 ][Br] 3.8 ·2(4-NH 2 -1,2,4-Triaz)·3.6H 2 O. The Nd(III) complex is the structurally most ordered with a clear [Nd 6 (μ 3 -OH) 8 ] cluster core, while the Eu(III) and Ho(III) compounds contain partial occupancy of a μ 6 position and thus result in an incomplete Ln 6 O 9 cluster core formation. The crystallographic results suggest that the 4-NH 2 -1,2,4-Triaz ligand brings Ln(III) ions together, followed by the formation of an Ln 6 O 8 or Ln 6 O 9 core with whatever remaining anions or ligands can be incorporated. Given the complexity of the hydrolysis products of nuclear waste, we expect to continue to find a myriad of closely related complex structures of these types for the f-elements.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Ho4In20Ni11 by Materials Project

Ho4Ni11In20 crystallizes in the monoclinic C2/m 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 four Ni and eleven In atoms. There are two shorter (3.12 Å) and two longer (3.29 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.16–3.74 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Ho–Ni bond lengths. There are a spread of Ho–In bond distances ranging from 3.16–3.79 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.78 Å. In the second Ni site, Ni is bonded to four equivalent Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å. There are a spread of Ni–In bond distances ranging from 2.68–3.11 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. The Ni–Ni bond length is 2.88 Å. There are a spread of Ni–In bond distances ranging from 2.63–2.76 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Ho and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.67–3.10 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.65–2.72 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.70–2.76 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to one Ho, four Ni, and six In atoms. There are a spread of In–In bond distances ranging from 2.94–3.16 Å. In the second In site, In is bonded in a 5-coordinate geometry to two Ho, five Ni, and two In atoms. The In–In bond length is 3.15 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Ho, five Ni, and two equivalent In atoms. Both In–In bond lengths are 3.34 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to three equivalent Ho, four Ni, and five In atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) In–In bond lengths. In the fifth In site, In is bonded in a 5-coordinate geometry to three Ho, three Ni, and three In atoms. There are one shorter (2.96 Å) and two longer (3.09 Å) In–In bond lengths. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Ho, three equivalent Ni, and six In atoms. There are one shorter (3.03 Å) and two longer (3.06 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to two equivalent Ho and four Ni atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to one Ho, four Ni, and five In atoms. The In–In bond length is 3.13 Å. In the ninth In site, In is bonded in a 12-coordinate geometry to two equivalent Ho, four Ni, and one In atom. In the tenth In site, In is bonded in a 12-coordinate geometry to three Ho, four Ni, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Heterobimetallic multi-site concerted proton electron transfer (MS-CPET) promotes coordination-induced O–H bond weakening

Coordination-induced bond weakening of X–H bonds (X = O, N, C) has been observed in a number of low-valent transition metal compounds. However, the impact of an appended electron reservoir on the bond dissociation free energy of the O–H bond (BDFE O–H ) of a substrate bound to a d 0 metal is poorly understood. To gain insight into the ability of separated deprotonation and oxidation sites to decrease the BDFE O–H during proton-coupled electron transfer (PCET) reactions, a bimetallic system in which the sites of proton and electron loss are two distinct metal sites is described. Herein, the interconversion of tris(phosphinoamide) Zr/Co complexes HO–Zr(MesNP i Pr 2 ) 3 CoCN t Bu and O$≡$Zr(MesNP i Pr 2 ) 3 CoCN t Bu via hydrogen atom addition/abstraction was studied. Since the Zr center remains in the d 0 Zr IV state throughout these transformations, the electron transfer process is mediated by the appended redox-active Co 0/I center. A series of open-circuit potential (OCP) measurements on the HO–Zr(MesNP i Pr 2 ) 3 CoCN t Bu and O$≡$Zr(MesNP i Pr 2 ) 3 CoCN t Bu complexes was performed, from which the BDFE O–H was found to be 64 ± 1 kcal mol −1 . The BDFE O–H value was further verified through a series of stoichiometric H atom transfer reactions, stoichiometric protonation/deprotonation reactions, and computational studies.

Chemistry↗
DOE OSTI2025

Chemical Bond Covalency in Superionic Halide Solid‐State Electrolytes

Abstract Halide solid‐state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all‐solid‐state lithium‐ion batteries. However, most studies have focused on ion‐stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li 3 InBr 6 , using synchrotron X‐ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated temperatures. Expanding our study to Li 3 LnBr 6 (Ln = Gd, Tb, Ho, Tm, and Lu), we confirm the widespread occurrence of SIT in this material class, with Li 3 GdBr 6 exhibiting the highest ionic conductivity (5.2 mS cm −1 at 298 K). More importantly, the ionic‐covalent transition is highly tunable through electrolyte modifications, such as cation/anion substitution and synthesis methods. Our findings provide a new perspective on ionic transport, highlighting the critical role of chemical bond characteristics in halide SSEs.

Chemistry↗
DOE OSTI2020

Materials Data on Ho4Ge9Ir13 by Materials Project

Ho4Ir13Ge9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.06–3.51 Å. All Ho–Ge bond lengths are 3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to ten Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are a spread of Ho–Ge bond distances ranging from 3.08–3.17 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to twelve Ir and six Ge atoms. There are a spread of Ho–Ir bond distances ranging from 3.16–3.53 Å. There are two shorter (3.08 Å) and four longer (3.13 Å) Ho–Ge bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner and edge-sharing IrHo4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.50 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six Ho and three Ge atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Ge bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Ho and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.62 Å) Ir–Ge bond lengths. In the fourth Ir site, Ir is bonded in a 4-coordinate geometry to three Ho and four Ge atoms. There are two shorter (2.48 Å) and two longer (2.54 Å) Ir–Ge bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.58 Å. In the sixth Ir site, Ir is bonded to four Ho and four Ge atoms to form a mixture of distorted corner, edge, and face-sharing IrHo4Ge4 tetrahedra. There are a spread of Ir–Ge bond distances ranging from 2.47–2.50 Å. In the seventh Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ho and four Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the eighth Ir site, Ir is bonded in a 5-coordinate geometry to two Ho and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.61 Å) Ir–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Ho and five Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ir atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ho and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl4Ni by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga4Fe13C2 by Materials Project

Ho2Fe13Ga4C2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted bent 120 degrees geometry to seven Fe, two equivalent Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.12–3.36 Å. There are one shorter (3.12 Å) and one longer (3.50 Å) Ho–Ga bond lengths. There are one shorter (2.46 Å) and one longer (2.49 Å) Ho–C bond lengths. In the second Ho site, Ho is bonded in a distorted bent 120 degrees geometry to eight Fe, one Ga, and two C atoms. There are a spread of Ho–Fe bond distances ranging from 3.09–3.51 Å. The Ho–Ga bond length is 3.17 Å. There are one shorter (2.48 Å) and one longer (2.53 Å) Ho–C bond lengths. There are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.49–2.78 Å. The Fe–Ga bond length is 2.61 Å. The Fe–C bond length is 1.84 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.78 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga3Fe7 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. There are one shorter (2.53 Å) and one longer (2.61 Å) Fe–Ga bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to five Fe, one Ga, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.77 Å. The Fe–Ga bond length is 2.70 Å. The Fe–C bond length is 1.85 Å. In the fifth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, edges with two CHo2GaFe3 octahedra, faces with two equivalent GaHo3GaFe8 cuboctahedra, and faces with seven FeHo2Ga2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. There are two shorter (2.52 Å) and one longer (2.67 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.79 Å. The Fe–C bond length is 1.83 Å. In the seventh Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.72 Å. There are a spread of Fe–Ga bond distances ranging from 2.64–2.68 Å. In the eighth Fe site, Fe is bonded in a 3-coordinate geometry to one Ho, twelve Fe, and one Ga atom. There are a spread of Fe–Fe bond distances ranging from 2.57–2.70 Å. The Fe–Ga bond length is 2.57 Å. In the ninth Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2Ga2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. The Fe–Fe bond length is 2.41 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Fe–Ga bond lengths. In the tenth Fe site, Fe is bonded to two Ho, eight Fe, and two Ga atoms to form distorted FeHo2Ga2Fe8 cuboctahedra that share a cornercorner with one GaHo3GaFe8 cuboctahedra, corners with seven FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two equivalent CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. Both Fe–Fe bond lengths are 2.42 Å. There are one shorter (2.45 Å) and one longer (2.47 Å) Fe–Ga bond lengths. In the eleventh Fe site, Fe is bonded to two Ho, seven Fe, and three Ga atoms to form distorted FeHo2Ga3Fe7 cuboctahedra that share corners with three equivalent GaHo3GaFe8 cuboctahedra, corners with eleven FeHo2Ga2Fe8 cuboctahedra, an edgeedge with one FeHo3Ga2Fe7 cuboctahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with nine FeHo2Ga2Fe8 cuboctahedra, and faces with four CHo2GaFe3 octahedra. The Fe–Fe bond length is 2.42 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.52 Å. In the twelfth Fe site, Fe is bonded to three Ho, seven Fe, and two Ga atoms to form distorted FeHo3Ga2Fe7 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, an edgeedge with one GaHo3GaFe8 cuboctahedra, edges with three FeHo2Ga3Fe7 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, faces with seven FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.54 Å) and one longer (2.56 Å) Fe–Ga bond lengths. In the thirteenth Fe site, Fe is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Fe–Ga bond length is 2.54 Å. The Fe–C bond length is 1.86 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a single-bond geometry to four Fe, one Ga, and one C atom. The Ga–Ga bond length is 2.64 Å. The Ga–C bond length is 2.08 Å. In the second Ga site, Ga is bonded to three Ho, eight Fe, and one Ga atom to form distorted GaHo3GaFe8 cuboctahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with nine FeHo2Ga2Fe8 cuboctahedra, corners with four CHo2GaFe3 octahedra, edges with four FeHo2Ga3Fe7 cuboctahedra, faces with eight FeHo2Ga2Fe8 cuboctahedra, and faces with two CHo2GaFe3 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. In the third Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.16 Å. In the fourth Ga site, Ga is bonded in a single-bond geometry to five Fe and one C atom. The Ga–C bond length is 2.11 Å. There are two inequivalent C sites. In the first C site, C is bonded to two Ho, three Fe, and one Ga atom to form CHo2GaFe3 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2Ga2Fe2 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°. In the second C site, C is bonded to two Ho, two Fe, and two Ga atoms to form CHo2Ga2Fe2 octahedra that share corners with two equivalent GaHo3GaFe8 cuboctahedra, corners with eight FeHo2Ga2Fe8 cuboctahedra, corners with two equivalent CHo2GaFe3 octahedra, edges with two FeHo2Ga2Fe8 cuboctahedra, a faceface with one GaHo3GaFe8 cuboctahedra, and faces with five FeHo2Ga3Fe7 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

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 Cs6Ho21Te34Cl by Materials Project

Cs6Ho21Te34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 3.97–4.38 Å. The Cs–Cl bond length is 3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight Te2- and one Cl1- atom. There are a spread of Cs–Te bond distances ranging from 4.03–4.40 Å. The Cs–Cl bond length is 3.62 Å. There are eight inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form edge-sharing HoTe6 octahedra. There are a spread of Ho–Te bond distances ranging from 3.06–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ho–Te bond distances ranging from 2.97–3.15 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. In the fourth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ho–Te bond distances ranging from 3.06–3.10 Å. In the fifth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ho–Te bond distances ranging from 2.95–3.21 Å. In the sixth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ho–Te bond distances ranging from 3.05–3.11 Å. In the seventh Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (3.07 Å) and four longer (3.08 Å) Ho–Te bond lengths. In the eighth Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ho–Te bond distances ranging from 3.04–3.11 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with four TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Ho3+ atoms. In the fifth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with three TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cs1+ and three Ho3+ atoms. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with five TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. In the ninth Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one TeHo5 square pyramid, corners with four TeCsHo4 trigonal bipyramids, and edges with five TeCsHo4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth Te2- site, Te2- is bonded to five Ho3+ atoms to form TeHo5 square pyramids that share corners with six TeCsHo4 trigonal bipyramids, an edgeedge with one TeHo5 square pyramid, and edges with six TeCsHo4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty TeCsHo4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho20Cu6(Pb3S14)3 by Materials Project

Ho20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with two PbS7 pentagonal bipyramids, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Ho–S bond distances ranging from 2.71–2.75 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the fourth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the fifth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–40°. There are a spread of Ho–S bond distances ranging from 2.71–2.77 Å. In the sixth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, edges with five HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–41°. There are a spread of Ho–S bond distances ranging from 2.70–2.78 Å. In the seventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Ho–S bond distances ranging from 2.67–2.75 Å. In the eighth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.82 Å. In the ninth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, edges with two PbS7 pentagonal bipyramids, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.78 Å. In the tenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, edges with two HoS6 octahedra, an edgeedge with one HoS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Ho–S bond distances ranging from 2.64–2.81 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Ho–S bond distances ranging from 2.64–2.80 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with two HoS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Ho–S bond distances ranging from 2.70–2.77 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with three PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–48°. There are a spread of Ho–S bond distances ranging from 2.68–2.77 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. There are a spread of Ho–S bond distances ranging from 2.69–2.83 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of Ho–S bond distances ranging from 2.63–2.85 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five HoS6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Ho–S bond distances ranging from 2.62–2.85 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, edges with five HoS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–57°. There are a spread of Ho–S bond distances ranging from 2.69–2.81 Å. In the nineteenth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.63–3.23 Å. In the twentieth Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.62–3.19 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.37 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.36 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four HoS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.33 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.44 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.49 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.37 Å. In the seventh Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, a faceface with one HoS7 pentagonal bipyramid, and a faceface with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–74°. There are a spread of Pb–S bond distances ranging from 2.84–3.24 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.24 Å. In the ninth Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with four HoS6 octahedra, and a faceface with one PbS7 pentagonal bipy

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Al3Pd)3 by Materials Project

Ho2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.44 Å) and four longer (3.47 Å) Ho–Pd bond lengths. There are a spread of Ho–Al bond distances ranging from 3.05–3.19 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.56–2.66 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–2.65 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 Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ho, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Pd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2B4C by Materials Project

Ho2B4C crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded in a 2-coordinate geometry to six equivalent B and two equivalent C atoms. There are four shorter (2.72 Å) and two longer (2.97 Å) Ho–B bond lengths. Both Ho–C bond lengths are 2.40 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to six equivalent Ho and three B atoms. There is one shorter (1.77 Å) and two longer (1.87 Å) B–B bond length. In the second B site, B is bonded in a distorted single-bond geometry to two equivalent B and one C atom. The B–C bond length is 1.50 Å. C is bonded to four equivalent Ho and two equivalent B atoms to form distorted edge-sharing CHo4B2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3HoSi3O10 by Materials Project

K3HoSi3O10 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to eleven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.07 Å. Ho is bonded to six O atoms to form HoO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.20–2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent HoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Ho, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to three K, one Ho, and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to two K, one Ho, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Ho, and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to four K and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbP3(HO)6 by Materials Project

Yb(H2PO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Yb(H2PO2)3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PH2O2 tetrahedra. There are four shorter (2.30 Å) and two longer (2.33 Å) Yb–O bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 32°. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. In the second P+2.33+ site, P+2.33+ is bonded to two H+0.33+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.42 Å) and one longer (1.43 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.33+ site, P+2.33+ is bonded to two equivalent H+0.33+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two YbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. Both P–H bond lengths are 1.43 Å. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are five inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P+2.33+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one P+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAl2Ni by Materials Project

HoNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.81 Å) and two longer (3.03 Å) Ho–Ni bond lengths. There are a spread of Ho–Al bond distances ranging from 3.06–3.28 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Al atoms. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Ho and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗