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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Phonon-induced rotation of the electronic nematic director in superconducting Bi 2 Se 3

The doped topological insulator A x Bi 2 Se 3 , with A = {Cu,Sr,Nb}, becomes a nematic superconductor below T c ≈ 3–4 K. The associated electronic nematic director is described by an angle α and is experimentally manifested in the elliptical shape of the in-plane critical magnetic field H c2 . Because of the threefold rotational symmetry of the lattice, α is expected to align with one of three high-symmetry directions corresponding to the in-plane nearest-neighbor bonds, consistent with a Z 3 -Potts nematic transition. Here, we show that the nematic coupling to the acoustic phonons, which makes the nematic correlation length tend to diverge along certain directions only, can fundamentally alter this phenomenology in trigonal lattices. Compared to hexagonal lattices, the former possesses a sixth independent elastic constant c14 due to the fact that the in-plane shear strain doublet (ε xx – ε yy , – 2ε xy ) and the out-of-plane shear strain doublet (2ε yz , – 2ε zx ) transform as the same irreducible representation. We find that, when c 14 overcomes a threshold value, which is expected to be the case in doped Bi 2 Se 3 , the nematic director α unlocks from the high-symmetry directions due to the competition between the quadratic phonon-mediated interaction and the cubic nematic anharmonicity. This implies the breaking of the residual in-plane twofold rotational symmetry (C 2x ), resulting in a triclinic phase. Furthermore, we discuss the implications of these findings for the structure of nematic domains, for the shape of the in-plane H c2 in A x Bi 2 Se 3 , and for the presence of nodes inside the superconducting state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Absence of precursor incommensurate charge order in electronic nematic Ba 0.35 Sr 0.65 Ni 2 As 2

Recent discoveries of charge order and electronic nematic order in the iron-based superconductors and cuprates have pointed towards the possibility of nematic and charge fluctuations playing a role in the enhancement of superconductivity. The Ba 1–x Sr x Ni 2 As 2 system, closely related in structure to the BaFe 2 As 2 system, has recently been shown to exhibit both types of ordering without the presence of any magnetic order. We report single-crystal x-ray diffraction experiments on Ba 0.35 Sr 0.65 Ni 2 As 2 , providing evidence that the previously reported incommensurate charge order with wave-vector (0, 0.28, 0) tet in the tetragonal state of BaNi 2 As 2 vanishes by 65% Sr substitution together with nematic order. Furthermore, our measurements suggest that the nematic and incommensurate charge orders are closely tied in the tetragonal state and show that the (0, 0.33, 0) tri charge ordering in the triclinic phase of BaNi 2 As 2 evolves to become (0, 0.5, 0) tri charge ordering at x = 0.65 before vanishing at x = 0.71.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Designed metal-insulator transition in low-symmetry magnetic intermetallics

Compounds exhibiting half-metallic character and metal-insulator transitions draw considerable attention in condensed-matter and materials physics due to their potential use in spintronics. Here we show that specific electron doping plays a crucial role in tailoring thermodynamic, structural, electronic, and magnetic properties of materials derived from low-symmetry magnetic intermetallics, exemplified on triclinic Mn 4 Al 11 . Upon chemical doping of Al by Ge, we predict improved phase stability and adherence to a generalized “18-n rule” governing closed-shell configurations in intermetallic with narrow bandgaps. Validating experiments include measurements of phase stability and electronic transport properties of electron-doped Mn 4 Al 10 Ge that crystallizes in the Mn 4 Al 11 -type structure, confirming the bandgap opening as predicted by chemical analysis and density-functional theory. Here we also demonstrate theoretically that hydrostatic pressure enhances the predicted half-metallic gap in the up-spin channel, which leads to a ferrimagnetic-to-ferromagnetic transition driven by Mn-Mn charge ordering in the Mn 4 Al 11 parent. We have also discussed the generality of our approach in predicting the design of other classes of intermetallics including half and full Heusler compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Fractal dimensions of jammed packings with power-law particle size distributions in two and three dimensions

Static structure factors are computed for large-scale, mechanically stable, jammed packings of frictionless spheres (three dimensions) and disks (two dimensions) with broad, power-law size dispersity characterized by the exponent -β. Here, the static structure factor exhibits diverging power-law behavior for small wave numbers, allowing us to identify a structural fractal dimension d f . In three dimensions, d f ≈ 2.0 for 2.5≤ β ≤ 3.8, such that each of the structure factors can be collapsed onto a universal curve. In two dimensions, we instead find 1.0≲ d f ≲1.34 for 2.1≤ β ≤ 2.9. Furthermore, we show that the fractal behavior persists when rattler particles are removed, indicating that the long-wavelength structural properties of the packings are controlled by the large particle backbone conferring mechanical rigidity to the system. A numerical scheme for computing structure factors for triclinic unit cells is presented and employed to analyze the jammed packings.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

High-Pressure Synthesis of Dirac Materials: Layered van der Waals Bonded BeN 4 Polymorph

High-pressure chemistry is known to inspire the creation of unexpected new classes of compounds with exceptional properties. In this paper, we employ the laser-heated diamond anvil cell technique for synthesis of a Dirac material BeN 4 . A triclinic phase of beryllium tetranitride tr-BeN 4 was synthesized from elements at similar to 85 GPa. Upon decompression to ambient conditions, it transforms into a compound with atomic-thick BeN 4 layers interconnected via weak van der Waals bonds and consisting of polyacetylene-like nitrogen chains with conjugated pi systems and Be atoms in square-planar coordination. Theoretical calculations for a single BeN 4 layer show that its electronic lattice is described by a slightly distorted honeycomb structure reminiscent of the graphene lattice and the presence of Dirac points in the electronic band structure at the Fermi level. The BeN 4 layer, i.e., beryllonitrene, represents a qualitatively new class of 2D materials that can be built of a metal atom and polymeric nitrogen chains and host anisotropic Dirac fermions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Li 4 Ru 2 OCl 10 ·10H 2 O: crystal structure, magnetic properties and bonding interactions in ruthenium-oxo complexes

The results of the structural determination, magnetic characterization, and theoretical calculations of a new ruthenium-oxo complex, Li 4 [Ru 2 OCl 10 ]·10H 2 O, are presented. Single crystals were grown using solvent methods and the crystal structure was characterized by single crystal X-ray diffraction. Li 4 [Ru 2 OCl 10 ]·10H 2 O crystallizes into a low-symmetry triclinic structure ($P\bar1$) due to the much smaller Li + cation compared to K + cation in the tetragonal complex K 4 [Ru 2 OCl 10 ]·H 2 O. The X-ray photoelectron spectra confirm only the single valent Ru 4+ in Li 4 [Ru 2 OCl 10 ]·10H 2 O even though two distinct Ru sites exist in the crystal structure. Magnetic measurements reveal the diamagnetic property of Li 4 [Ru 2 OCl 10 ]·10H 2 O with unpaired electrons existing on Ru 4+ . Furthermore, the molecular orbital analysis matches well with the observed UV and magnetic measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Phase stability and tensorial thermal expansion properties of single to high-entropy rare-earth disilicates

Temperature limitations in nickel-base superalloys have resulted in the emergence of SiC-based ceramic matrix composites as a viable replacement for gas turbine components in aviation applications. Higher operating temperatures allow for reduced fuel consumption but present a materials design challenge related to environmental degradation. Rare-earth disilicates (RE 2 Si 2 O 7 ) have been identified as coatings that can function as environmental barriers and minimize hot component degradation. In this work, single- and multiple-component rare-earth disilicate powders were synthesized via a sol-gel method with compositions selected to exist in the monoclinic C 2/m phase (β phase). Phase stability in multiple cation compositions was shown to follow a rule of mixtures and the C 2/m phase could be realized for compositions that contained up to 25% dysprosium, which typically only exists in a triclinic, P $\bar1$, phase. All compositions exhibited phase stability from room temperature to 1200°C as assessed by X-ray diffraction. The thermal expansion tensors for each composition were determined from high-temperature synchrotron X-ray diffraction and accompanying Rietveld refinements. It was observed that ytterbium-containing compositions had larger changes in the α 31 shear component with increasing temperature that led to a rotation of the principal axes. Principal axes rotation of up to 47° were observed for ytterbium disilicate. The results suggest that microstructure design and crystallographic texture may be essential future avenues of investigation to ensure thermo-mechanical robustness of rare-earth disilicate environmental barrier coatings.

36 MATERIALS SCIENCE↗
DOE OSTI2022

RUScal : Software for the analysis of resonant ultrasound spectroscopy measurements

Resonant ultrasound spectroscopy is used to nondestructively measure the elastic resonances of small solids to elucidate the material's elastic properties or other qualities like size, shape, or composition. In this work, we introduce the software RUScal for the purpose of determining elastic properties by analyzing the eigenfrequencies of solid specimens with common shapes, such as rectangular parallelepipeds, cylinders (solid and hollow tube), ellipsoids, and octahedrons, as well as irregularly shaped ellipsoids that can be described analytically. All symmetry classes are supported, from isotropic to triclinic, along with the option to add or remove up to three orthogonal mirror planes as well as the ability to reorient the crystal axes with respect the sample edges via Euler angles. Additional features include tools to help find initial sets of elastic constants, including grid exploration and Monte Carlo methods, a tool to analyze frequencies as a function of sample length or crystal orientation, an error analysis tool to assess fit quality, and formatting of the input and output files for batch fitting, e.g., as a function of temperature. This software was validated with published resonant ultrasound spectroscopy data for various materials, shapes, and symmetries with noted improvements in calculation time compared to finite element methods.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Jeankempite, Ca 5 (AsO 4 ) 2 (AsO 3 OH) 2 (H 2 O) 7 , a new arsenate mineral from the Mohawk Mine, Keweenaw County, Michigan, USA

Abstract Jeankempite, Ca 5 (AsO 4 ) 2 (AsO 3 OH) 2 (H 2 O) 7 , is a new mineral species (IMA2018-090) discovered amongst coatings of arsenate minerals on oxidised copper arsenides from the Mohawk No. 2 mine, Mohawk, Keweenaw County, Michigan, USA. The new mineral occurs as lamellar bundles of colourless to white plates up to 1 mm wide and is visually indistinguishable from guérinite, with which it forms intergrowths. Jeankempite is transparent to translucent with a waxy lustre and white streak, is non-fluorescent under longwave and shortwave ultraviolet illumination, has a Mohs hardness of ~1.5 and brittle tenacity with uneven fracture. Crystals are flattened on {01 $\bar{1}$ } and exhibit perfect cleavage on {01 $\bar{1}$ }. Optically, jeankempite is biaxial (+), α = 1.601(2), β = 1.607(2), γ = 1.619(2) (white light); 2V meas. = 72(2)° and 2V calc. = 71.0°. The empirical formula is (Ca 4.97 Na 0.013 Mg 0.017 )(As 3.99 S 0.01 ) 4 O 23 H 16 , based on 23 O and 16 H atoms per formula unit. Thermogravimetric analysis indicates that jeankempite undergoes four weight losses totalling 16.82%, close to the expected loss of 16.30%, corresponding to eight H 2 O. Jeankempite is triclinic, P $\bar{1}$ , a = 6.710(6), b = 14.901(14), c = 15.940(15) Å, α = 73.583(12)°, β = 81.984(12)°, γ = 82.754(12)°, V = 1507(2) Å 3 and Z = 3. The final structure was refined to R 1 = 0.0591 for 2781 reflections with I obs > 3σ I . The crystal structure of jeankempite is built from a network of edge- and vertex-sharing CaO 6 , CaO 7 and AsO 4 polyhedra, and we hypothesise that the new mineral has formed due to a topotactic reaction brought on by dehydration of preexisting guérinite.

Mineralogy↗
DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb(CO2)2 by Materials Project

PbC2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.95 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H5(CO2)4 by Materials Project

Na3H5(CO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 72–78°. There are a spread of Na–O bond distances ranging from 2.40–2.55 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 72–78°. There are a spread of Na–O bond distances ranging from 2.39–2.53 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one C2+ atom to form distorted corner-sharing ONa3C tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one C2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NdH6(C2O5)3 by Materials Project

K3NdH6(C2O5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–3.15 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.24 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Nd3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtC2(OF)4 by Materials Project

Cs2PtC2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–O bond distances ranging from 3.25–3.36 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.41 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.29 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–O bond distances ranging from 3.19–3.32 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.44 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.32 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. Both Pt–O bond lengths are 2.01 Å. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. In the second Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. There are one shorter (2.01 Å) and one longer (2.02 Å) Pt–O bond lengths. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsP3H18C6(SO)6 by Materials Project

C6AsP3H18(SO)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C6AsP3H18(SO)6 clusters. there are six inequivalent C1- sites. In the first C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the sixth C1- site, C1- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. As3- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.37–2.40 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.97 Å) and one longer (2.06 Å) P–S bond lengths. Both P–O bond lengths are 1.60 Å. In the second P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra. There are one shorter (1.96 Å) and one longer (2.07 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As3- and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one As3- and one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2H10C3NCl5 by Materials Project

Hg2Cl5C3H7NH3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two trimethylazanium molecules and one Hg2Cl5 sheet oriented in the (0, 1, 0) direction. In the Hg2Cl5 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.36–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 trigonal bipyramids. There are a spread of Hg–Cl bond distances ranging from 2.41–3.23 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3AuO6 by Materials Project

Sm3AuO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Sm–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Au–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing OSm3Au trigonal pyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form OSm3Au tetrahedra that share corners with eight OSm3Au tetrahedra, corners with four equivalent OSm3Au trigonal pyramids, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent OSm3Au trigonal pyramids.

36 MATERIALS SCIENCE↗