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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Supply Cost and Life-Cycle Greenhouse Gas Footprint of Dry and Ensiled Biomass Sorghum for Biofuel Production

Here we discuss Biomass sorghum as a promising feedstock for cellulosic biorefineries because of its high yield and drought tolerance. However, the difficulty of effectively drying sorghum in some regions means that it may require different handling than previously studied grassy feedstocks. This study compares the delivered cost and life-cycle greenhouse gas (GHG) footprint of field drying and baling, module storage (wrapped, densely packed biomass), pelletizing, and ensiling. Ensiling has not been widely considered for use in bioenergy production. For farms within 66 km of the biorefinery, ensiled biomass is of the lowest cost and GHG strategy despite additional cost and energy demand for hauling wet biomass. Field drying and baling, if feasible, is the most cost-effective option for sorghum between 66 km and 104 km, beyond which pellets are preferable. A 2000 bone-dry-metric ton (bdt)/day biorefinery can source sorghum with 18 bdt/ha yield cultivated on 5% of surrounding land at costs ranging from $\$$122 (silage) to $\$$167 (pellets)/bdt and a life-cycle GHG footprint of 111 (silage) to 179 kg CO2e/bdt (pellets). With 28 bdt/ha biomass yield, 10% cultivation of surrounding land, and low fertilizer application, costs can range from $\$$66 (silage) to $\$$85 (pellets)/ bdt and GHG footprint of 43 (silage) to 96 kg CO2e (pellets)/bdt.

09 BIOMASS FUELS↗
DOE OSTI2019

Turning on Visible-Light Photocatalytic C-H Oxidation over Metal-Organic Frameworks by Introducing Metal-to-Cluster Charge Transfer

The tailorable structure and electronic structure of metal–organic frameworks (MOFs) greatly facilitate their modulated light harvesting, redox power, and consequently photocatalysis. In this work, a representative MOF, UiO-66, was furnished by installing Fe 3+ onto the Zr-oxo clusters, to give Fe-UiO-66, which features extended visible light harvesting, based on metal-to-cluster charge transfer (MCCT). The Fe-UiO-66 with unique electronic structure and strong oxidizing power exhibits visible light-driven water oxidation, which is impossible for pristine UiO-66. More strikingly, under visible irradiation, the generated holes over Fe-UiO-66 are able to exclusively convert H 2 O to hydroxide radicals, initiating and driving the activation of stubborn C-H bond, such as toluene oxidation. The electrons reduce O 2 to O 2 •- radicals that further promote the oxidation reaction. The related catalytic mechanism and the structure–activity relationship have been investigated in detail. As far as we know, this is not only an unprecedented report on activating “inert” MOFs for photocatalytic C-H activation but also the first work on extended light harvesting and enhanced photocatalysis for MOFs by introducing an MCCT process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

INVESTIGATING BROADBAND VARIABILITY OF THE TeV BLAZAR 1ES 1959+650

We summarize broadband observations of the TeV-emitting blazar 1ES 1959+650, including optical R-band observations by the robotic telescopes Super-LOTIS and iTelescope, UV observations by Swift Ultraviolet and Optical Telescope, X-ray observations by the Swift X-ray Telescope, high-energy gamma-ray observations with the Fermi Large Area Telescope, and very-high-energy (VHE) gamma-ray observations by VERITAS above 315 GeV, all taken between 2012 April 17 and 2012 June 1 (MJD 56034 and 56079). The contemporaneous variability of the broadband spectral energy distribution is explored in the context of a simple synchrotron self Compton (SSC) model. In the SSC emission scenario, we find that the parameters required to represent the high state are significantly different than those in the low state. Motivated by possible evidence of gas in the vicinity of the blazar, we also investigate a reflected emission model to describe the observed variability pattern. This model assumes that the non-thermal emission from the jet is reflected by a nearby cloud of gas, allowing the reflected emission to re-enter the blob and produce an elevated gamma-ray state with no simultaneous elevated synchrotron flux. The model applied here, although not required to explain the observed variability pattern, represents one possible scenario which can describe the observations. As applied to an elevated VHE state of 66% of the Crab Nebula flux, observed on a single night during the observation period, the reflected emission scenario does not support a purely leptonic non-thermal emission mechanism. The reflected emission model does, however, predict a reflected photon field with sufficient energy to enable elevated gamma-ray emission via pion production with protons of energies between 10 and 100 TeV.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

DISCOVERY OF HIGH-FREQUENCY QUASI-PERIODIC OSCILLATIONS IN THE BLACK HOLE CANDIDATE IGR J17091-3624

We report the discovery of 8.5{sigma} high-frequency quasi-periodic oscillations (HFQPOs) at 66 Hz in the Rossi X-ray Timing Explorer data of the black hole candidate IGR J17091-3624, a system whose X-ray properties are very similar to those of microquasar GRS 1915+105. The centroid frequency of the strongest peak is {approx}66 Hz, its quality factor above five, and its rms is between 4% and 10%. We found a possible additional peak at 164 Hz when selecting a subset of the data; however, at the 4.5{sigma} level we consider this detection marginal. These QPOs have hard spectrum and are stronger in observations performed between 2011 September and October, during which IGR J17091-3624 displayed for the first time light curves that resemble those of the {gamma} variability class in GRS 1915+105. We find that the 66 Hz QPO is also present in previous observations (4.5{sigma}), but only when averaging {approx}235 ks of relatively high count rate data. The fact that the HFQPOs frequency in IGR J17091-3624 matches surprisingly well with that seen in GRS 1915+105 raises questions on the mass scaling of QPOs frequency in these two systems. We discuss some possible interpretations; however, they all strongly depend on the distance and mass of IGR J17091-3624, both completely unconstrained today.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Soft elastic constants from phonon spectroscopy in hole-doped Ba 1-x (K,Na) x Fe 2 As 2 and Sr 1-x Na x Fe 2 As 2

We report inelastic x-ray scattering measurements of the in-plane polarized transverse acoustic phonon mode propagating along q ∥ [ 100 ] in various hole-doped compounds belonging to the 122 family of iron-based superconductors. Additionally, the slope of the dispersion of this phonon mode is proportional to the square root of the shear modulus C 66 in the q → 0 limit and, hence, sensitive to the tetragonal to orthorhombic structural phase transition occurring in these compounds. In contrast to a recent report for Ba ( Fe 0.94 Co 0.06 ) 2 As 2 [Weber et al. , Phys. Rev. B 98 , 014516 (2018) ], we find qualitative agreement between values of C 66 deduced from our experiments and those derived from measurements of the Young modulus in Ba 1 - x ( K , Na ) x Fe 2 As 2 at optimal doping. These results provide an upper limit of about 50 Å for the nematic correlation length for the investigated optimally hole-doped compounds. Furthermore, we also studied compounds at lower doping levels exhibiting the orthorhombic magnetic phase, where C 66 is not accessible by volume probes, as well as the C 4 tetragonal magnetic phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Nuclear level density and γ -ray strength function of Ni 67 and the impact on the i process

Proton- γ coincidences from ( d , p ) reactions between a Ni 66 beam and a deuterated polyethylene target have been analyzed with the inverse-Oslo method to find the nuclear level density (NLD) and γ -ray strength function ( γ SF ) of Ni 67 . The Ni 66 ( n , γ ) capture cross section has been calculated using the Hauser-Feshbach model in using the measured NLD and γ SF as constraints. The results confirm that the Ni 66 ( n , γ ) reaction acts as a bottleneck when relying on one-zone nucleosynthesis calculations. However, the impact of this reaction is strongly dampened in multizone models of low-metallicity AGB stars experiencing i -process nucleosynthesis. Published by the American Physical Society 2025

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

High-Precision Zinc Isotopic Measurement of Certified Reference Materials Relevant to the Environmental, Earth, Planetary and Biomedical Sciences

The zinc (Zn) stable isotope system has emerged as a powerful tool for investigating natural and anthropogenic processes of interest to disciplines extending from the Earth and planetary sciences to biomedical research. In nature, Zn isotopes typically fractionate ( 66 Zn/ 64 Zn) within the range of –1 and +1 permil (‰), and however, analytical limitations restrict the application of the Zn isotope system. Specifically, there is a lack of well-characterised matrix-matched reference materials covering most Zn isotope applications that are essential for validating laboratory performance, particularly given the contamination prone nature of Zn. Furthermore, the increasing demand for analysis of size-limited materials and sample types displaying small, sub-permil level Zn isotope variations requires improvements in measurement procedures. To address these limitations, the δ 66 Zn values of two pure Zn solutions and eighteen reference materials including the previously uncharacterised RGM-2, BCR-279, DOLT-4, DOLT-5, NASS-7, SBC-1, SGR-1b, MESS-3 and HISS-1, and the understudied QLO-1, SDC-1, BCR-414, NASS-6 and COQ-1 materials are reported. Furthermore, a 70 Zn- 67 Zn double-spike design has been implemented that routinely achieves intermediate measurement precision better than ± 0.02‰. This represents at least a two-fold improvement when compared with other double-spike designs, providing a robust platform of δ 66 Zn values required for quality control procedures.

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

Materials Data on Li2Bi(PO4)2 by Materials Project

Li2Bi(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.59 Å. In the third Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Li–O bond lengths are 1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.95 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.47 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.17 Å) and three longer (2.20 Å) Bi–O bond lengths. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three LiO4 tetrahedra and corners with six PO4 tetrahedra. There are three shorter (2.22 Å) and three longer (2.39 Å) Bi–O bond lengths. There are six inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.50+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P+4.50+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.50+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi5+, and one P+4.50+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P+4.50+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa6Zn4(GaO3)7 by Materials Project

KBa6Zn4(GaO3)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–2.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. There are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.64–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Ba–O bond distances ranging from 2.64–2.82 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.86 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with eight GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.79 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.83 Å. In the tenth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Ba–O bond distances ranging from 2.62–2.83 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the twelfth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Ba–O bond distances ranging from 2.69–2.79 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–84°. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with five GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are fourteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is three shorter (1.86 Å) and one longer (1.95 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Ga–O bond distances ranging from 1.86–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–82°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–79°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with two GaO4 tetrahedra, corners with three ZnO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with five OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, two Ba2+, and two Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with six OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Ga3+ atom. In the seventh O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn16O32 by Materials Project

Li7Mn16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. All Li–O bond lengths are 1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the eighth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the tenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the eleventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the twelfth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.56+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2NiO4 by Materials Project

NiFe2O4 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.80–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.25 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.78–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.78–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.26 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.27 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Fe–O bond distances ranging from 1.80–2.10 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Fe–O bond distances ranging from 1.78–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.24 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.25 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.33 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.20 Å. In the twentieth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.28 Å. There are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ni–O bond distances ranging from 1.83–2.07 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.83–2.36 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–2.34 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.31 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.32 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.34 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.33 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Fe3+ and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn27Nb13O60 by Materials Project

Nb13Mn27O60 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the fourth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.13 Å. In the sixth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Nb–O bond distances ranging from 2.02–2.12 Å. In the eighth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.19 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of Nb–O bond distances ranging from 1.85–2.37 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Nb–O bond distances ranging from 1.92–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with nine MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with eight MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, an edgeedge with one MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and a faceface with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Nb–O bond distances ranging from 1.93–2.12 Å. There are twenty-seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.04–2.40 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.35 Å. In the third Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.38 Å. In the fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.34 Å. In the fifth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.34 Å. In the sixth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. In the seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.34 Å. In the eighth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.43 Å. In the ninth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with six NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–66°. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.42 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, edges with three NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Mn–O bond distances ranging from 1.99–2.30 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with six NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Mn–O bond distances ranging from 2.11–2.37 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.27 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NbO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Mn–O bond distances ranging from 2.02–2.30 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three NbO6 octahedra, corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form a mixture of face, edge, and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the eighteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with nine MnO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mn–O bond distances ranging from 2.03–2.20 Å. In the nineteenth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with five MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twentieth Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with eight MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Mn–O bond distances ranging from 2.12–2.25 Å. In the twenty-first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.39 Å. In the twenty-second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Mn–O bond distances ranging from 2.10–2.30 Å. In the twenty-third Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Mn–O bond distances ranging from 2.08–2.26 Å. In the twenty-fourth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.66 Å. In the twenty-fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Mn–O bond distances ranging from 2.03–2.32 Å. In the twenty-sixth Mn site, Mn is bonded to six O atoms to form distorted MnO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three MnO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mn–O bond distances ranging from 2.12–2.33 Å. In the twenty-seventh Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.00–2.60 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the third O site, O is bonded to two Nb and two Mn atoms to form distorted edge-sharing OMn2Nb2 trigonal pyramids. In the fourth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nb and two Mn atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Nb and two Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb10Al24Cd7(SiO4)24 by Materials Project

Rb10Cd7Al24(SiO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb sites. In the first Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.80 Å) and one longer (2.86 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.48 Å. In the third Rb site, Rb is bonded in a 1-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.44 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.74 Å) and one longer (2.82 Å) Rb–O bond lengths. In the fifth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.68 Å) and one longer (2.71 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.68–2.71 Å. In the seventh Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.38 Å. In the eighth Rb site, Rb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.76 Å) and one longer (2.92 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 6-coordinate geometry to two O atoms. There are one shorter (2.75 Å) and one longer (2.91 Å) Rb–O bond lengths. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. All Rb–O bond lengths are 2.68 Å. There are seven inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.52 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.48 Å. In the third Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.52 Å. In the fourth Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AlO4 tetrahedra and corners with six SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.54 Å. In the fifth Cd site, Cd is bonded in a trigonal planar geometry to three O atoms. There are a spread of Cd–O bond distances ranging from 2.16–2.20 Å. In the sixth Cd site, Cd is bonded in a trigonal planar geometry to three O atoms. There are two shorter (2.16 Å) and one longer (2.19 Å) Cd–O bond lengths. In the seventh Cd site, Cd is bonded in a trigonal planar geometry to three O atoms. There are two shorter (2.17 Å) and one longer (2.19 Å) Cd–O bond lengths. There are twenty-four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Al–O bond distances ranging from 1.71–1.84 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Al–O bond distances ranging from 1.74–1.83 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the thirteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the eighteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the nineteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the twentieth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. In the twenty-first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the twenty-second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the twenty-third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the twenty-fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. There are twenty-four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the eighth Si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga7(Fe3O8)3 by Materials Project

Ga7(Fe3O8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four GaO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.33 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.41 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.40 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with four GaO4 tetrahedra, edges with two FeO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.27 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.43 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with five FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.34 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.32 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the second Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.91–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two FeO6 octahedra, corners with three GaO4 tetrahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Ga–O bond distances ranging from 1.91–2.07 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with seven FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three GaO4 tetrahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.91–2.08 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with six FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Fe3+ and two Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded to three Fe3+ and two Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to three Fe3+ and one Ga3+ atom to form distorted OGaFe3 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGaFe3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Fe3+ and one Ga3+ atom to form distorted OGaFe4 square pyramids that share corners with two OGaFe3 tetrahedra, edges with two equivalent OGaFe4 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twentieth O2- site, O2- is bonded to four Fe3+ and one Ga3+ atom to form distorted OGaFe4 square pyramids that share corners with two OGa2Fe2 tetrahedra, edges with two equivalent OGaFe4 square pyramids, and edges with four OGa2Fe2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with four OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGaFe4 square pyramid, corners with two OGa2Fe2 tetrahedra, edges with two OGaFe4 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Li10Ti11Cr9O40 by Materials Project

Li10Ti11Cr9O40 is Hausmannite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.88–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.88–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six TiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.75–2.25 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with three TiO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.20 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.82–2.16 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.79–2.22 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.78–2.22 Å. There are five inequivalent Cr+2.89+ sites. In the first Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.23 Å. In the second Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.27 Å. In the third Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.82–2.24 Å. In the fourth Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.24 Å. In the fifth Cr+2.89+ site, Cr+2.89+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.22 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with two OLiTi3 tetrahedra, corners with three OLiTi2Cr trigonal pyramids, and edges with two OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+2.89+ atoms to form distorted OLiTiCr2 trigonal pyramids that share a cornercorner with one OLiTi2Cr tetrahedra and corners with three OLiTiCr2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+2.89+ atoms to form distorted OLiTiCr2 trigonal pyramids that share corners with three OLiTi3 tetrahedra and corners with three OLiTiCr2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cr+2.89+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr tetrahedra that share corners with three OLiTiCr2 trigonal pyramids, an edgeedge with one OLiTi3 tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr tetrahedra that share corners with three OLiTi3 tetrahedra, corners with three OLiTi2Cr trigonal pyramids, an edgeedge with one OLiTiCr2 tetrahedra, and an edgeedge with one OLiTi2Cr trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two Cr+2.89+ atoms. In the seventeenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Cr+2.89+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCr2 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Cr trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Cr tetrahedra. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Cr+2.89+ atom to form distorted OLiTi2Cr trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with three OLiTi2Cr trigonal pyramids, and edges with two OLiTiCr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn12Ni4O31 by Materials Project

Li8Mn12Ni4O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.93 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with eight MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 55–66°. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra, corners with seven MnO6 octahedra, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with eight MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and a cornercorner with one NiO5 square pyramid. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two NiO6 octahedra, corners with seven MnO6 octahedra, a cornercorner with one NiO5 square pyramid, and corners with two MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.86–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, a cornercorner with one NiO5 square pyramid, corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one NiO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two MnO6 octahedra, an edgeedge with one NiO5 square pyramid, and edges with two MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO5 square pyramid, a cornercorner with one NiO5 square pyramid, corners with five LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. There are four inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with two MnO5 square pyramids, corners with five LiO4 tetrahedra, and edges with four MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.06 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are one shorter (2.08 Å) and five longer (2.09 Å) Ni–O bond lengths. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO4 tetrahedra, edges with five MnO6 octahedra, and an edgeedge with one MnO5 square pyramid. There are three shorter (2.08 Å) and three longer (2.09 Å) Ni–O bond lengths. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Ni tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with six OLiMn3 trigonal pyramids, and edges with two OLiMn2Ni trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two OLiMn3 tetrahedra and corners with five OLiMn2Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with two OLiMn2Ni tetrahedra, corners with four OLiMn2Ni trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 trigonal pyramids and an edgeedge with one OLiMn2Ni trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra and corners with six OLiMn2Ni trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Ni tetrahedra, corners with five OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn2Ni trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with five OLiMn2Ni trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form distorted OLiMn2Ni trigonal pyramids that share corners with three OLiMn2Ni tetrahedra, corners with three OLiMn2Ni trigonal pyramids, and edges with three OLiMn3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Ni+2.50+ atom to form a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9V12Cr7O48 by Materials Project

Li9V12Cr7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CrO6 octahedra, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–71°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–66°. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of V–O bond distances ranging from 1.64–1.86 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.64–1.83 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the seventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the eighth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of V–O bond distances ranging from 1.65–1.83 Å. In the ninth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the tenth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two CrO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 24–57°. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the eleventh V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CrO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of V–O bond distances ranging from 1.66–1.82 Å. In the twelfth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–65°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are seven inequivalent Cr+3.86+ sites. In the first Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.04 Å. In the second Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cr–O bond distances ranging from 1.89–2.03 Å. In the third Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fourth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the fifth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.86–2.08 Å. In the sixth Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six VO4 tetrahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the seventh Cr+3.86+ site, Cr+3.86+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six VO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.08 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr+3.86+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two Cr+3.86+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one Cr+3.86+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one V5

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn3(Ge3O8)2 by Materials Project

Li3Zn3(Ge3O8)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. There are six inequivalent Ge+3.83+ sites. In the first Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.90–2.02 Å. In the second Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.06 Å. In the third Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–2.03 Å. In the fourth Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.05 Å. In the fifth Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.05 Å. In the sixth Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OLiZnGe2 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OZnGe3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Zn2+, and two Ge+3.83+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OZnGe3 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with nine OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three Ge+3.83+ atoms. In the ninth O2- site, O2- is bonded to one Zn2+ and three Ge+3.83+ atoms to form distorted OZnGe3 trigonal pyramids that share corners with ten OLi2Ge2 trigonal pyramids and edges with three OLiZnGe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with eleven OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ge+3.83+ atoms to form distorted OLiGe3 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids.

36 MATERIALS SCIENCE↗