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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthesis, structure, linear and nonlinear optical properties of noncentrosymmetric quaternary diamond-like semiconductors, Cu 2 ZnGeSe 4 (CZGSe) and the novel Cu 4 ZnGe 2 Se 7

In this work, two quaternary diamond-like semiconductors (DLSs) in the Cu-Zn-Ge-Se system, the known Cu 2 ZnGeSe 4 (also referred to as CZGSe) and the new Cu 4 ZnGe 2 Se 7 , are compared in terms of their crystal structures, electronic structures and physicochemical properties. Both compounds were prepared by high-temperature, solid-state synthesis at 800 degrees C. Single crystal X-ray diffraction was used to determine the structure of Cu 4 ZnGe 2 Se 7 . The structures of both Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 can be considered as derivatives of cubic diamond. Cu 4 ZnGe 2 Se 7 , with a reduced symmetry due to the cation ordering pattern, adopts the Cu 4 NiSi 2 S 7 structure type, with space group C2. The corner-sharing tetrahedra in Cu 4 ZnGe 2 Se 7 are slightly distorted because the charge for some of the S 2 - anions is not compensated by the first-nearest-neighbor cations. Rietveld refinements using synchrotron X-ray powder diffraction data were used to assess the phase purity of the samples and confirm the bulk structural behavior. Diffuse reflectance UV/Vis/NIR spectroscopy shows that Cu 2 ZnGeSe 4 and Cu 4 ZnGe 2 Se 7 have direct optical bandgaps of 1.38 and 0.91 eV, respectively. Electronic structure calculations implementing density functional theory confirm the direct bandgap for Cu 4 ZnGe 2 Se 7 , with a calculated value of 0.62 eV. Both compounds are air stable, thermally stable up to relatively high temperatures, undergo phase transitions and have wide windows of optical clarity. The Kurtz-Perry powder technique was used to determine the second harmonic generation (SHG) responses using a commercial AgGaSe 2 standard. While Cu 4 ZnGe 2 Se 7 displays a weak SHG response, Cu 2 ZnGeSe 4 exhibits a response that is greater than several benchmark materials, with a large SHG coefficient, χ (2) , of 43 ± 6 pm/V at λ = 2900 nm.

36 MATERIALS SCIENCE↗
DOE OSTI2020

New Construction and UESCs

Presentation at the Federal Utility Partnership Working Group Seminar held November 7-8, 2019, in Washington, DC, reviews the implementation of utility energy service contracts in new federal construction projects.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Sn 0.24 WO 3 hexagonal tungsten bronze prepared via the metal chloride route

In this work, we report the synthesis of Sn 0.24 WO 3 single crystals via an alternative, less well-known, solid-state synthetic approach that involves the use of tin chloride as a starting material. The compound adopts an unusual variant of the hexagonal tungsten bronze structure in space group P6/mmm (a = 7.4264(7) Å and c = 3.7843(4) Å) with a previously unreported distribution of Sn cations, disordered over two distinct sites in the tunnels. Sn 0.24 WO 3 shows no signs of superconductivity down to 170 mK and exhibits weakly-metallic conducting behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Bismuth as a Reactive Solvent in the Synthesis of Multicomponent Transition-Metal-Bearing Bismuthides

Employment of liquid bismuth (Bi) allows the facile single-crystal growth of compounds containing elements with high melting points, provided that these elements have reasonably high solubility in Bi. Utilization of the Bi flux approach yielded two new ternary bismuthides, SrNi 0.17(1) Bi 2 [a defect variant of the BaCuSn 2 type, space group Cmcm , α = 4.879(2) Å, b = 17.580(6) Å, and c = 4.696(2) Å] and CaTi 3 Bi 4 [NdTi 3 (Sn 0.1 Sb 0.9 ) 4 structure type, space group Fmmm , a = 5.6295(7) Å, b = 9.8389(1) Å, and c = 23.905(3) Å]. In addition, the ternary antimonide CaV3Sb4, isostructural with CaTi 3 Bi 4 , was synthesized from antimony (Sb) flux, and analyzed with the goal of validating structural assessment of the bismuthide analogue, where the X-ray crystallographic work proved to be very challenging. All synthesized compounds exhibit complex crystal structures featuring quasi-two-dimensional building blocks of different topologies. First-principle calculations reveal hypervalent bonding in the homoatomic Bi subunits. Lastly, physical property measurements indicate metallic conductivity and the absence of localized magnetism in the studied compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Synthesis, Structure, and Properties of the Complex Zintl Phase Eu 9 Zn 4.5 As 9 : A Candidate Topological Insulator and Thermoelectric Material

Reported are the synthesis and detailed analysis of the crystal and electronic structure of the novel Zintl phase Eu 9 Zn 4.5 As 9 . This material was identified in the densely populated Eu–Zn–As compositional space. For structure determination and for property measurements, suitable single crystals of this compound were grown from either Sn- or Pb-flux. Single-crystal X-ray diffraction methods indicate that Eu 9 Zn 4.5 As 9 crystallizes in the orthorhombic crystal system with the space group Pnma (a = 12.1953(7) Å, b = 4.3730(2) Å, c = 42.674(2) Å) and is formally isostructural to Ca 9 Mn 4+x Sb 9 , the less common “9–4–9” type. The structure is heavily disordered, with multiple partially occupied sites, yet, according to the Zintl-Klemm formalism, a charge-balanced composition (Eu 2+ ) 9 (Zn 2+ ) 4.5 (As 3− ) 9 is attained. Electronic structure calculations for a model, disorder-free structure indicate no energy gap between the valence and the conduction bands and suggest (semi)metallic behavior. Preliminary susceptibility measurements confirm the expected divalent nature of Eu 2+ ([Xe] 4 f 7 ground state).

Zintl phases↗
DOE OSTI2026

Stratospheric aerosol forcing for CMIP7 – Part 1: optical properties for pre-industrial, historical, and scenario simulations

Stratospheric aerosols, most of which originate from explosive volcanic sulfur emissions into the stratosphere, are a key natural driver of climate variability. They are thus a forcing provided by the Coupled Model Intercomparison Project (CMIP) Climate Forcings Task Team to climate modelling groups participating in phase 7 of CMIP. For the historical period, we provide two datasets covering 1750–2023: (i) a volcanic upper tropospheric-stratospheric sulfur emission dataset, documented in a companion paper; and (ii) a stratospheric sulfate aerosol optical property dataset, documented in this paper. For the satellite era (from 1979 onwards), stratospheric aerosol optical properties are derived from the Global Space-based Stratospheric Aerosol Climatology (GloSSAC) dataset. For the pre-satellite era (1750–1978), optical properties are derived from our volcanic SO 2 emission dataset using a new version of the reduced-complexity volcanic aerosol model Easy Volcanic Aerosol (Height) (EVA_H v2). A background, non-volcanic stratospheric aerosol climatology is derived from the 1998–2001 period with a trend over 1850–1978 accounting for increasing anthropogenic aerosols. A monthly stratospheric aerosol climatology is derived from the 1850–2021 average for both pre-industrial and scenario (future) simulations, with a 9-year ramp over 2022–2030 for scenario simulations to ensure a smooth transition from the historical period. CMIP7 simulations should use version 2.2.1 of our pre-industrial and historical datasets, and version 2.2.2 of our scenario dataset. Our methodology to produce historical aerosol optical properties significantly differs from CMIP6 for the pre-satellite era, and the resulting forcings in turn largely differ. In particular, the CMIP6 dataset was mostly based on the sparse and uncertain pyrheliometer record, which resulted in strongly underrepresented emissions from small-to-moderate magnitude eruptions. The resulting bias is addressed in CMIP7, which is entirely emission-derived in the pre-satellite era and uses more recent ice-core-based volcanic sulfur emission inventories than CMIP6. Our approach results in an overall larger volcanic aerosol forcing for CMIP7, with the 1850–2014 mean mid-visible global mean stratospheric aerosol optical depth (SAOD) in CMIP7 (0.0138) being 29 % higher than in CMIP6 (0.0107). The pre-industrial mean of the same variable is 26 % higher in CMIP7 (0.0135, derived from the historical 1850–2021) than CMIP6 (0.0107, derived from the historical 1850–2014 mean). Using a reduced-complexity climate model, we simulate a global mean surface temperature that is 0.07 °C colder for 1850–1900 when using the CMIP7 dataset instead of CMIP6, whereas 2000–2014 is 0.03 °C warmer in CMIP7. Our dataset also exhibits lower forcing for 1960–1980, resulting in temperatures 0.06 °C warmer when averaged over 1960–1990, a period for which CMIP6 climate models exhibit a cold bias. Given the large uncertainties characterizing the dataset, in particular for the pre-satellite era, we advise against treating the CMIP7 or CMIP6 dataset as uniquely superior for any specific year and highlight the need for further evaluation. We conclude the study by discussing sources of uncertainty for the dataset, future research avenues to improve it, as well as requirements to operationalize the production of the dataset, i.e. extend it and update it on an annual basis instead of every 5–7 years following CMIP cycles.

Aubry, Thomas J. [Univ. of Exeter, Devon (United K↗
DOE OSTI2020

Synthesis, Structural Characterization and Chemical Bonding of Sr 7 Li 6 Sn 12 and its Quaternary Derivatives with Eu and Alkaline Earth Metal (Mg, Ca, Ba) Substitutions. A Tale of Seven Li‐Containing Stannides and Two Complex Crystal Structures

In this paper, we discuss the synthesis and the structural characterization of the new ternary compound Sr 7 Li 6 Sn 12 and its six quaternary derivatives, where alkaline earth metals (Ca, Mg, Ba) and the rare earth metal Eu are substituted, yielding crystalline phases of monoclinic or orthorhombic symmetry. The title compounds were synthesized via high‐temperature solid‐state reactions of the corresponding elements. The crystal structures were determined by single‐crystal X‐ray diffraction methods. The (Sr,Ca) 7 Li 6 Sn 12 and Eu 7 (Mg,Li) 6 Sn 12 phases represent a new structure type (space group P 2/ m , No. 10) while Sr 7 Li 6 Sn 12 and the rest of the title phases crystallize in the orthorhombic base‐centered space group Cmmm (No. 65) which is similar to the Eu 7 Li 8– x Sn 10+ x ( x ≈ 2.0) phase with the Ce 7 Li 8 Ge 10 structure type (Pearson code oC 50). Careful examination of the resulting structures shows intricate disordering between Li and Sn atoms, which is governed by the total number of valence electrons. The discussion of experimental results is also supported by DFT electronic structure calculations.

Osman, Hussien H.↗
DOE OSTI2024

Manipulating Photoconduction in Cu–Pyrene 1-D Coordination Nanosheets by Modulating Interlayer π–π Stacking

2D conductive metal organic frameworks (MOFs) have become promising candidates for applications in electronic and photoelectronic devices. However, the lack of a fundamental understanding of the charge transport mechanism and synthetic design to alter their conductivity limits their potential applications. In this work, we report the design and synthesis of two 1D Cu–pyrene coordination nanosheets, Cu–pyrene-4,5,9,10 tetrathiol (Cu-PTT) and Cu–2,7-di-tert-butylpyrene-4,5,9,10-tetrathiol (Cu– tBu PTT), as models of 2D conductive MOFs, where the introduction of two different functional groups (H and tert-butyl groups) at the 2 and 7 positions of the PTT ligands is used to tune the interlayer distance and π–π stacking of MOFs. Using optical pump terahertz probe spectroscopy, we show that both nanosheets exhibit appreciable photoconduction, but the photoconduction in Cu– tBu PTT is reduced with respect to that in Cu–PTT, which can be attributed to the larger interlayer distance in the former leading to the decoupling of the interlayer charge transport pathway. Furthermore, these results demonstrate a unique strategy to investigate the impact of out-of-plane extended conjugation on photoconduction in conductive conjugated polymers, MOFs, or coordination nanosheets through adjusting their interlayer spacing.

14 SOLAR ENERGY↗
DOE OSTI2020

Local order of orthorhombic weberite-type Y 3 TaO 7 as determined by neutron total scattering and density functional theory calculations

Weberite-type oxides are a family of oxides with A 3 BO 7 stoichiometry that can adopt different space groups depending on chemical composition. There is a discrepancy in previous studies as to whether Y 3 TaO 7 is the orthorhombic C222 1 or the Ccmm space group. Here, we describe the short- and long-range structural properties of weberite-type Y 3 TaO 7 using neutron total scattering data, which has a high sensitivity to the oxygen sublattice. Simultaneous analysis of both short- and long-range structural data via conventional Rietveld and small box modelling demonstrates that Y 3 TaO 7 is best modeled as C222 1 . While the Ccmm describes equally well the long-range structure, pair distribution function analysis revealed that the local atomic configuration can be best modelled as C222 1 . This is corroborated by first-principles calculations that confirm the energetic preference of the C222 1 over Ccmm. Further, neutron total scattering data are reported for the first time for the Y 3 TaO 7 weberite-type ceramics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Li5(BO2)7 by Materials Project

Cs2Li5(BO2)7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.34 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Li1+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one Li1+, and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Imaging the crust and uppermost mantle structure of Portugal (West Iberia) with seismic ambient noise

SUMMARY We present a new high-resolution 3-D shear wave velocity (Vs) model of the crust and uppermost mantle beneath Portugal, inferred from ambient seismic noise tomography. We use broad-band seismic data from a dense temporary deployment covering the entire Portuguese mainland between 2010 and 2012 in the scope of the WILAS project. Vertical component data are processed using phase correlation and phase weighted stack to obtain empirical Green functions (EGFs) for 2016 station pairs. Further, we use a random sampling and subset stacking strategy to measure robust Rayleigh-wave group velocities in the period range 7–30 s and associated uncertainties. The tomographic inversion is performed in two steps: First, we determine group-velocity lateral variations for each period. Next, we invert them at each grid point using a new trans-dimensional inversion scheme to obtain the 3-D shear wave velocity model. The final 3-D model extends from the upper crust (5 km) down to the uppermost mantle (60 km) and has a lateral resolution of ∼50 km. In the upper and middle crusts, the Vs anomaly pattern matches the tectonic units of the Variscan Massif and Alpine basins. The transition between the Lusitanian Basin and the Ossa Morena Zone is marked by a contrast between moderate- and high-velocity anomalies, in addition to two arched earthquake lineations. Some faults, namely, the Manteigas–Vilariça–Bragança fault and the Porto–Tomar–Ferreira do Alentejo fault, have a clear signature from the upper crust down to the uppermost mantle (60 km). Our 3-D shear wave velocity model offers new insights into the continuation of the main tectonic units at depth and contributes to better understanding the seismicity of Portugal.

Silveira, Graça (ORCID:0000000221102554)↗
DOE OSTI2020

Materials Data on Re3(SeCl)7 by Materials Project

Re3(SeCl)7 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four Re3(SeCl)7 clusters. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.62 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Re–Cl bond lengths. In the second Re7+ site, Re7+ is bonded to five Se2- and two Cl1- atoms to form distorted face-sharing ReSe5Cl2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.48–2.61 Å. There are one shorter (2.42 Å) and one longer (2.45 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Re7+ and one Cl1- atom. The Se–Cl bond length is 2.83 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Re7+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The Se–Cl bond length is 2.69 Å. In the fourth Se2- site, Se2- is bonded in a 10-coordinate geometry to two equivalent Re7+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re7+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(SeBr)7 by Materials Project

Re3(SeBr)7 crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SeBr)7 clusters. Re7+ is bonded to five Se2- and two Br1- atoms to form distorted face-sharing ReSe5Br2 pentagonal bipyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.61 Å. Both Re–Br bond lengths are 2.60 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Re7+ and one Br1- atom. The Se–Br bond length is 2.91 Å. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to two equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 12-coordinate geometry to three equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(SCl)7 by Materials Project

Re3(SCl)7 crystallizes in the trigonal P31c space group. The structure is two-dimensional and consists of two Re3(SCl)7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. Both Re–Cl bond lengths are 2.39 Å. In the second Re7+ site, Re7+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing ReS5Cl2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.37–2.46 Å. There are one shorter (2.37 Å) and one longer (2.43 Å) Re–Cl bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.07 Å. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Re7+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+ and one Cl1- atom. The S–Cl bond length is 2.71 Å. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Re7+, one S2-, and four Cl1- atoms. There are a spread of S–Cl bond distances ranging from 2.71–3.60 Å. In the fifth S2- site, S2- is bonded in a 9-coordinate geometry to three equivalent Re7+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re7+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ and two equivalent S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re7+ and one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(BiO2)7 by Materials Project

La2(BiO2)7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one La2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with three BiO5 square pyramids and corners with three BiO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.54 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.66 Å. There are seven inequivalent Bi+3.14+ sites. In the first Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 square pyramids, and edges with two BiO5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.17–2.69 Å. In the second Bi+3.14+ site, Bi+3.14+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.67 Å. In the third Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 trigonal bipyramids, and edges with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Bi–O bond distances ranging from 2.15–2.71 Å. In the fourth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 square pyramids, and edges with two BiO5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. In the fifth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 trigonal bipyramids, and edges with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the sixth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 trigonal bipyramids, and edges with two BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Bi–O bond distances ranging from 2.16–2.64 Å. In the seventh Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one LaO6 octahedra, corners with four BiO5 square pyramids, and edges with two BiO5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.16–2.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the third O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.14+ atoms. In the sixth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.14+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the tenth O2- site, O2- is bonded to one La3+ and three Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLaBi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the twelfth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing OLa2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.14+ atoms. In the fourteenth O2- site, O2- is bonded to two La3+ and two Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(BiO2)7 by Materials Project

Dy2(BiO2)7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Dy2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.38–2.62 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.57 Å. There are seven inequivalent Bi+3.14+ sites. In the first Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are one shorter (2.13 Å) and four longer (2.41 Å) Bi–O bond lengths. In the second Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.56 Å. In the third Bi+3.14+ site, Bi+3.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.23 Å. In the fourth Bi+3.14+ site, Bi+3.14+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.24 Å. In the fifth Bi+3.14+ site, Bi+3.14+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.67 Å. In the sixth Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.53 Å. In the seventh Bi+3.14+ site, Bi+3.14+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Bi+3.14+ atom to form a mixture of edge and corner-sharing ODy3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.14+ atoms. In the third O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Dy3+ and two Bi+3.14+ atoms to form a mixture of edge and corner-sharing ODy2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi+3.14+ atoms. In the sixth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Dy3+ and one Bi+3.14+ atom to form ODy3Bi tetrahedra that share corners with ten ODy2Bi2 tetrahedra and edges with six ODy3Bi tetrahedra. In the eighth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form ODyBi3 tetrahedra that share corners with ten ODy3Bi tetrahedra and edges with six OBi4 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi+3.14+ atoms to form distorted OBi4 tetrahedra that share corners with seven OBi4 tetrahedra and edges with three ODyBi3 tetrahedra. In the tenth O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form distorted ODyBi3 tetrahedra that share corners with eleven ODy3Bi tetrahedra and edges with four ODyBi3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Bi+3.14+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi+3.14+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.14+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Dy3+ and two Bi+3.14+ atoms to form distorted ODy2Bi2 tetrahedra that share corners with twelve ODy3Bi tetrahedra and edges with five ODyBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(BiO2)7 by Materials Project

Nd2(BiO2)7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Nd2(BiO2)7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.65 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.60 Å. There are seven inequivalent Bi+3.29+ sites. In the first Bi+3.29+ site, Bi+3.29+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.64 Å. In the second Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.47 Å. In the third Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.58 Å. In the fourth Bi+3.29+ site, Bi+3.29+ is bonded to four O2- atoms to form distorted BiO4 tetrahedra that share corners with two equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.26 Å. In the fifth Bi+3.29+ site, Bi+3.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.78 Å. In the sixth Bi+3.29+ site, Bi+3.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.63 Å. In the seventh Bi+3.29+ site, Bi+3.29+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO4 tetrahedra, corners with two equivalent BiO5 trigonal bipyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.45 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd+2.50+ and two Bi+3.29+ atoms to form distorted ONd2Bi2 tetrahedra that share corners with twelve ONd2Bi2 tetrahedra, edges with three ONdBi3 tetrahedra, and edges with two equivalent ONdBi3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.29+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi+3.29+ atoms. In the fourth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with seven ONd2Bi2 tetrahedra, a cornercorner with one ONdBi3 trigonal pyramid, and edges with three ONdBi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with eleven ONd2Bi2 tetrahedra and edges with four ONdBi3 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.29+ atoms to form distorted OBi4 tetrahedra that share corners with seven ONd2Bi2 tetrahedra and edges with three ONdBi3 tetrahedra. In the seventh O2- site, O2- is bonded to three Nd+2.50+ and one Bi+3.29+ atom to form ONd3Bi tetrahedra that share corners with ten ONd2Bi2 tetrahedra, edges with five ONdBi3 tetrahedra, and an edgeedge with one ONdBi3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 tetrahedra that share corners with five ONdBi3 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with three ONd3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form ONdBi3 tetrahedra that share corners with nine ONdBi3 tetrahedra, a cornercorner with one ONdBi3 trigonal pyramid, and edges with six ONd2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to one Nd+2.50+ and three Bi+3.29+ atoms to form distorted ONdBi3 trigonal pyramids that share corners with six ONdBi3 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with three ONd3Bi tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Nd+2.50+ and two Bi+3.29+ atoms to form ONd2Bi2 tetrahedra that share corners with eleven ONd2Bi2 tetrahedra and edges with four ONd3Bi tetrahedra. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.29+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.29+ atoms. In the fourteenth O2- site, O2- is bonded to three Nd+2.50+ and one Bi+3.29+ atom to form ONd3Bi tetrahedra that share corners with ten ONd2Bi2 tetrahedra, corners with two equivalent ONdBi3 trigonal pyramids, and edges with five ONd3Bi tetrahedra.

36 MATERIALS SCIENCE↗