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Nature of the ferromagnetic-antiferromagnetic transition in Y 1- x La x TiO 3

In this work, we explore the magnetically ordered ground state of the isovalently substituted Mott insulator Y 1- x La x TiO 3 for x≤ 0.3 via single-crystal growth, magnetometry, neutron diffraction, x-ray magnetic circular dichroism, muon spin rotation, and small-angle neutron scattering (SANS). We find that the decrease in the magnetic transition temperature on approaching the ferromagnetic-antiferromagnetic phase boundary at the La concentration xc ≈ 0.3 is accompanied by a strong suppression of both bulk and local ordered magnetic moments, along with a volume wise separation into magnetically ordered and paramagnetic regions. The thermal phase transition does not show conventional second-order behavior since neither a clear signature of dynamic critical behavior nor a power-law divergence of the magnetic correlation length is found for the studied substitution range; this finding becomes increasingly obvious with increasing La substitution. We find no evidence for a spin-glass phase. Finally, from SANS and magnetometry measurements, we discern a crossover from easy-axis to easy-plane magnetocrystalline anisotropy with increasing La substitution. These results indicate complex changes in magnetic structure upon approaching the phase boundary.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Magnetic excitations in the double-perovskite iridates La 2 M IrO 6 ( M = Co , Ni , and Zn ) mediated by 3 d – 5 d hybridization

By performing resonant inelastic x-ray scattering (RIXS) measurements at the Ir L 3 edge, we have investigated the low-energy elementary excitations in a series of double-perovskite iridate single crystals, La 2 MIrO 6 (M=Co,Ni,and Zn). Almost dispersionless magnetic excitations at ~42(6) meV and ~35(5) meV have been observed in crystals containing magnetic 3d ions, La 2 CoIrO 6 and La 2 NiIrO 6 , respectively. In contrast, this low-energy magnetic excitation is absent in La 2 ZnIrO 6 in which the 3d ions are nonmagnetic, suggesting the importance of 3d–5d hybridization in the magnetic properties of these double-perovskite iridates. Furthermore, the magnetic excitation is suppressed completely above the magnetic ordering temperature, suggesting the inadequacy of using a simple spin Hamiltonian to describe magnetism of these materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La 3 ⁢Ni 2 ⁢O 7

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La 3 ⁢Ni 2 ⁢O 7 , we comprehensively study this system using ab initio and random-phase approximation techniques. Here, our analysis unveils similarities between this novel La 3⁢ Ni 2 ⁢O 7 structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the eg orbitals. Pressure primarily increases the bandwidths of the Ni e g bands, suggesting an enhancement of the itinerant properties of those e g states. By changing the cell volume ratio V/V 0 from 0.9 to 1.10, we found that the bilayer structure in La 3 ⁢Ni 2 ⁢O 7 always has lower energy than the single-layer trilayer stacking La 3 ⁢Ni 2 ⁢O 7 . In addition, we observe a “self-doping” effect (compared to the average 1.5 electrons per eg orbital per site of the entire structure) from the trilayer to the single-layer sublattices and this effect will be enhanced by overall electron doping. Moreover, we find a leading d x 2 -y 2 -wave pairing state that is restricted to the single layer. Because the effective coupling between the single layers is very weak, due to the nonsuperconducting trilayer in-between, this suggests that the superconducting transition temperature T c in this structure should be much lower than in the bilayer structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Complete β-decay patterns of 142 Cs, 142 Ba, and 142 La determined using total absorption spectroscopy

Background: The β decays of fission products produced in nuclear fuel are important for nuclear energy applications and fundamental science of reactor antineutrinos. In particular, nuclear reactor safety is related to the decay modes of radioactive neutron-rich nuclei, primarily via the emission of γ rays, neutrons, and electrons. Additionally nuclear reactors are the most powerful man-made source of antineutrinos emitted during the β decay of fission products. These antineutrinos are used to inspect fundamental properties of leptons as well as informing reactor operation. However, the majority of data on complex decays of fission products collected in the evaluated nuclear data repositories like Evaluated Nuclear Structure Data File (ENSDF) and Evaluated Nuclear Data Files (ENDF) are based on low-efficiency and often incomplete measurements resulting in questionable reference reactor antineutrino flux predictions, see the analysis by [Nichols, J. Nucl. Sci. Technol. 52, 17 (2015)]. Various assessments like the one done under the auspices of the [Yoshida et al., Assessment of Fission Product Decay Data for Decay Heat Calculations: A report by the Working Party on International Evaluation Co-operation of the Nuclear Energy Agency Nuclear Science Committee (Nuclear Energy Agency, Organization for Economic Co-operation and Development, Paris, France, 2007), Vol. 25], as well as by [Sonzogni, Johnson, and McCutchan, Phys. Rev. C 91, 011301(R) (2015)] and [Dwyer and Langford, Phys. Rev. Lett. 114, 012502 (2015)], list the A = 142 isobars with high cumulative fission yield among the important nuclei where data for reactor decay heat and/or antineutrino production should be verified and/or improved. Purpose: Here, our goal is to improve the quality of β -decay measurements and evaluate the impact of modified decay schemes on reactor decay heat and antineutrino energy spectra, for fission products along the A = 142 isobaric chain. This work is an in depth follow-up on [Rasco et al., Phys. Rev. Lett. 117, 092501 (2016)]. which presented briefly the impact of the corrected decay scheme of 142 Cs . Here, we extend the data to full isobaric decay chain including the daughter nuclei, 142 Ba and 142 La, and present more details on the 142 Cs results. Method: The decays of neutron-rich isobars of mass A = 142 produced by means of proton-induced fission of 238 U were measured using the Modular Total Absorption Spectrometer (MTAS) array on-line at the mass separator and Tandem accelerator at Oak Ridge National Laboratory. Results: The β -decay schemes for 142 Cs and 142 La were modified with respect to the nuclear data repositories. A small β-delayed neutron branching ratio for 142 Cs emitter was remeasured as $0.10^{+5}_{–3}% %. Improved precision on the measured half-lives is reported. Small corrections to the low-energy decay of 142 Ba are made. The β-decay patterns for 142 La and 142 Cs are presented. The decay heat release and cross section for the detection of reactor antineutrinos are deduced and compared to earlier results. Conclusions: The β-feeding pattern for 142 Cs having decay energy value $Q_β$ of over 7 MeV was substantially modified with respect to the current ENSDF entry. Smaller changes were encountered for 142 La, but since this A = 142 isobar also has a large cumulative yield in fission, the changes influence both decay heat and the antineutrino spectra. The previously known β intensities for 142 Ba decay ($Q_β$ value of 2.2 MeV) were verified and slightly modified. Overall, increased decay heat values and lower flux of antineutrinos interacting with matter are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Iridium valence variation and carrier sign tuning in ( Ca , Ba ) x La 2 – x CuIrO 6 double perovskites

Here, we report the structure and properties of ( Ca , Ba ) x La 2 – x CuIrO 6 . The rock-salt double perovskite structure goes through a P 1 ¯ to P 2 1 / n phase transition with increasing Ba content but not with Ca content. In both cases, the Ir ion is oxidized from 4 + to 5 + with increasing substitution. Transport and magnetic properties measurements reveal that all compositions are insulating with hysteretic spin-freezing magnetic behavior. Seebeck coefficient measurements reveal a large thermopower change from + 176 μ V /K in La 2 CuIrO 6 to – 223 μ V /K with increasing Ba content in Ba x La 2 – x CuIrO 6 . This behavior is modeled well by the Heikes formula for correlated hopping conduction. ( Ca , Ba ) x La 2 – x CuIrO 6 provides a model system for investigations of other systems with similar carrier sign tuning, with applications toward semiconductors and thermoelectric materials.

36 MATERIALS SCIENCE↗

Understanding the Degradation of La 1−x Sr x FeO 3−δ (0 ≤ x ≤ 1) Perovskite Oxides during the Oxygen Evolution Reaction in Alkaline Solution

Perovskite oxides are an emerging class of highly active catalysts for the oxygen evolution reaction (OER); however, their electrochemical stability remains poorly understood. Here, we report a systematic evaluation of the OER activity and stability of La 1−x Sr x FeO 3-δ perovskites in 1 M KOH. Their initial OER activity first increases with increasing Sr content (fromx= 0 to 0.8), and then decreases when the Sr content is increased to 1. Their stability evaluated by monitoring the element leaching from the electrodes show that La does not leach at a detectable rate, but Sr and Fe leach substantially. The leaching of Sr occurs at similar rates under open circuit potential (OCP) and OER potential, suggesting a nonelectrochemical dissolution process. The leaching of Fe is, however, strongly dependent on the electrode potential. More Fe leaching is observed under the OER potential than OCP. Additionally, the electrode with higher initial OER activity leaches more Fe. These results indicate that OER facilitates the dissolution of Fe from the electrode. The leaching of Fe, in turn, is considered responsible for the activity loss of La 1-x Sr x FeO 3−δ during OER. This study brings new insight into the degradation mechanism of La 1-x Sr x FeO 3−δ and their related perovskite oxides during electro-oxidation processes.

Electrochemistry↗

Thermodynamic Modeling of Point Defects in Triple Conducting Perovskite Ba 0.95 La 0.05 FeO 3- $_δ$ with Incorporation of the Hydride Defect Formation Reaction for Solid Oxide Cells

Distinct from the proton defect, the hydride defect species may be present in certain perovskite materials in reducing environments such as in fuel electrodes of solid oxide cells (SOCs) or on the reducing side of ceramic membranes. A generalized defect thermodynamic model was developed for the triple-conducting perovskites (La,Ba)Fe 1-x M x O 3-δ (M = Y and Zr) to allow inclusion of the hydride defect formation reaction in addition to the other three main defect reactions, namely, the oxygen vacancy formation, hydration, and charge disproportionation reactions. This comprehensive defect model also allows the incorporation of polynomial functional forms of oxygen nonstoichiometry δ to describe the defect reaction energies and entropies and to enable refinements of the defect reaction equilibrium constants in the defect thermodynamic analysis. As a first step, the developed model is applied to the Ba 0.95 La 0.05 FeO 3-δ material as an illustrative system to obtain its Brouwer diagrams with both the proton and hydride defects in relevant SOC conditions, particularly for more reducing environments. In conclusion, the results provide direct guidance on the influence of electronic and ionic defect concentrations upon thermodynamic properties and ultimately on the performance of Ba 0.95 La 0.05 FeO 3-δ and potentially other (La,Ba)Fe 1-x M x O 3-δ perovskite materials involved in SOC applications.

25 ENERGY STORAGE↗

Tailoring the Radionuclide Encapsulation and Surface Chemistry of La(223Ra)VO4 Nanoparticles for Targeted Alpha Therapy

The development of targeted alpha therapy (TAT) as a viable cancer treatment requires innovative solutions to challenges associated with radionuclide retention to enhance local tumor cytotoxicity and to minimize off-target effects. Nanoparticles (NPs) with high encapsulation and high retention of radionuclides have shown potential in overcoming these issues. This article shows the influence of pH on the structure of lanthanum vanadate (LaVO4) NPs and its impact on the radiochemical yield of 223Ra and subsequent retention of its decay daughters, 211Pb and 211Bi. An acidic pH (4.9) results in a high fraction of La(223Ra)VO4 NPs with tetragonal structure (44.6–66.1%) and a 223Ra radiochemical yield <40%. Adjusting the pH to 11 yields >80% of La(223Ra)VO4 NPs with monoclinic structure and increases the 223Ra radiochemical yield >85%. The leakage of decay daughters from La(223Ra)VO4 NPs (pH 11) was <5% and <0.5% when exposed to deionized water and phosphate-buffered saline, respectively. Altering the surface chemistry of La(223Ra)VO4 NPs with carboxylate and phosphate compounds resulted in a threefold decrease in hydrodynamic diameter and a 223Ra radiochemical yield between 74.7% and 99.6%. These results show the importance of tailoring the synthesis parameters and surface chemistry of LaVO4 NPs to obtain high encapsulation and retention of radionuclides.

60 APPLIED LIFE SCIENCES↗

Materials Data on La(AlGe)2 by Materials Project

LaAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded to six equivalent Ge atoms to form distorted LaGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent LaGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All La–Ge bond lengths are 3.14 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent LaGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent LaGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. All Al–Ge bond lengths are 2.58 Å. Ge is bonded to three equivalent La and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing GeLa3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

Materials Data on La(MnGe)2 by Materials Project

LaMn2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All La–Ge bond lengths are 3.20 Å. Mn is bonded to four equivalent Ge atoms to form a mixture of edge and corner-sharing MnGe4 tetrahedra. All Mn–Ge bond lengths are 2.45 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.82 Å.

36 MATERIALS SCIENCE↗

Materials Data on La(AlBr4)3 by Materials Project

La(AlBr4)3 crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one La(AlBr4)3 ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.02–3.20 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.27–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Al–Br bond lengths. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one La3+ and one Al3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one La3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La(ReSi)2 by Materials Project

La(ReSi)2 crystallizes in the orthorhombic Imma space group. The structure is two-dimensional and consists of two La(ReSi)2 sheets oriented in the (0, 0, 1) direction. La2+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are four shorter (3.22 Å) and six longer (3.23 Å) La–Si bond lengths. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Re–Si bond lengths are 2.53 Å. In the second Re3+ site, Re3+ is bonded in a water-like geometry to two equivalent Si4- atoms. Both Re–Si bond lengths are 2.53 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent La2+ and three Si4- atoms. There are two shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La2+, four Re3+, and one Si4- atom.

36 MATERIALS SCIENCE↗

Materials Data on La(HO)3 by Materials Project

La(OH)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.57–2.64 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.68 Å. There are six 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.97 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 one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La(HO)3 by Materials Project

La(OH)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.64 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.54–2.65 Å. There are six 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 0.98 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three La3+ and one H1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La(BiO2)2 by Materials Project

La(BiO2)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three La(BiO2)2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.51 Å) and two longer (2.67 Å) La–O bond lengths. Bi+2.50+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are one shorter (2.15 Å) and three longer (2.36 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Bi+2.50+ atom to form OLa3Bi tetrahedra that share corners with nine equivalent OLa3Bi tetrahedra, corners with three equivalent OLaBi3 trigonal pyramids, edges with three equivalent OLa3Bi tetrahedra, and edges with three equivalent OLaBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one La3+ and three equivalent Bi+2.50+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with three equivalent OLa3Bi tetrahedra, corners with seven equivalent OLaBi3 trigonal pyramids, and edges with three equivalent OLa3Bi tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on La(HO)3 by Materials Project

La(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one La(OH)3 sheet oriented in the (1, 0, 0) direction. La3+ is bonded to six O2- atoms to form distorted edge-sharing LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.42–2.49 Å. There are three 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom.

36 MATERIALS SCIENCE↗

Materials Data on La(Ge3Pt)4 by Materials Project

LaPt4Ge12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La is bonded to twelve equivalent Ge atoms to form LaGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All La–Ge bond lengths are 3.38 Å. Pt is bonded to six equivalent Ge atoms to form PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent LaGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–Ge bond lengths are 2.53 Å. Ge is bonded in a 2-coordinate geometry to one La, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.54 Å) and one longer (2.66 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on La(IO3)3 by Materials Project

La(IO3)3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one La(IO3)3 sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one O2-, and two I5+ atoms. The O–O bond length is 1.37 Å. There are one shorter (2.54 Å) and one longer (2.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.21 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.15 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a distorted water-like geometry to six O2- atoms.

36 MATERIALS SCIENCE↗