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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Cluster defects in gibbsite nanoplates grown at acidic to neutral pH

Gibbsite [α-Al(OH) 3 ] is the solubility limiting phase for aluminum across a wide pH range, and it is a common mineral phase with many industrial applications. The growth mechanism of this layered-structure material, however, remains incompletely understood. Synthesis of gibbsite at low to circumneutral pH yields nanoplates with substantial interlayer disorder. Here we examine defects in this material in detail, and the effects of recrystallization in highly alkaline sodium hydroxide solution at 80 °C. We employed a multimodal approach, including scanning electron microscopy, magic-angle spinning nuclear magnetic resonance (MAS-NMR), Raman and infrared spectroscopies, X-ray diffraction (XRD), and X-ray total scattering pair distribution function (XPDF) analysis to characterize the ageing of the nanoplates over several days. Additionally, XRD and XPDF indicate that gibbsite nanoplates precipitated at circumneutral pH contain dense, truncated sheets imparting a local difference in interlayer distance. These interlayer defects appear well described by flat Al 13 aluminum hydroxide nanoclusters nearly isostructural with gibbsite sheets present under synthesis conditions and trapped as interlayer inclusions during growth. Ageing at elevated temperature in alkaline solutions gradually improves crystallinity, showing a gradual increase in H-bonding between interlayer OH groups. Between 7 to 8 vol% of the initial gibbsite nanoparticles exhibit this defect, with the majority of differences disappearing after 2–4 hours of recrystallization in alkaline solution. The results not only identify the source of disorder in gibbsite formed under acidic/neutral conditions but also point to a possible cluster-mediated growth mechanism evident through inclusion of relict oligomers with gibbsite-like topology trapped in the interlayer spaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Bootstrap embedding for interacting electrons in phonon coherent-state mean field

Here, we develop a Fermi–Bose bootstrap embedding framework for the ground state of interacting electrons coupled to a phonon mean field. The method combines bootstrap embedding for correlated electrons with a self-consistent coherent-state mean-field treatment for phonons. This method models the interacting electron–phonon problem as a system of correlated electrons traveling in a self-consistently specified potential landscape, allowing for efficient treatment of large lattice systems. Convergence of the methods for fragment size and total system size is demonstrated for the one-dimensional Hubbard–Holstein model for up to 350 sites. Finite-size scaling is performed to extrapolate to the infinite system size. Benchmarking against the density matrix renormalization group for a small 8-site system at half- and quarter-filling shows an orders-of-magnitude runtime advantage. The comparison further reveals that the method performs best in regimes dominated by localization, such as the Mott insulating phase and the strong-coupling tiny polaron regime, where the local embedding ansatz is still valid. However, due to the mean-field treatment for phonons, we find limitations of our methods in the weakly coupled delocalized region and at the Peierls transition, where quantum phonon fluctuations and long-range kinetic correlations become substantial.

Islam, Shariful [North Carolina State University, ↗
DOE OSTI2025

Topological Rigidity and Non-Abelian Defect Junctions in Chiral Nematic Systems with Effective Biaxial Symmetry

We study topologically stable defect structures in systems where the defect line classification in three dimensions and associated algebra of interactions (the fundamental group) are governed by the non-Abelian eight-element group, the quaternions 𝑄 8 . The non-Abelian character of the defect algebra leads to a topological rigidity of bound defect pairs, and trivalent junctions which are the building blocks of multijunction trivalent networks. We realize such structures in laboratory chiral nematics and analyze their behavior analytically, along with numerical modeling.

Liquid crystals↗
DOE OSTI2020

Tuning Catalytic Sites on Zr 6 O 8 Metal–Organic Framework Nodes via Ligand and Defect Chemistry Probed with tert -Butyl Alcohol Dehydration to Isobutylene

Metal–organic frameworks (MOFs) have drawn wide attention as candidate catalysts, but some essential questions about their nature and performance have barely been addressed. (1) How do OH groups on MOF nodes act as catalytic sites? (2) What are the relationships among these groups, node defects, and MOF stability, and how do reaction conditions influence them? (3) What are the interplays between catalytic properties and transport limitations? To address these questions, we report an experimental and theoretical investigation of the catalytic dehydration of tert -butyl alcohol (TBA) used to probe the activities of OH groups of Zr 6 O 8 nodes in the MOFs UiO-66 and MOF-808, which have different densities of vacancy sites and different pore sizes. The results show that (1) terminal node OH groups are formed as formate and/or acetate ligands present initially on the nodes react with TBA to form esters, (2) these OH groups act as catalytic sites for TBA dehydration to isobutylene, and (3) TBA also reacts to break node–linker bonds to form esters and thereby unzip the MOFs. The small pores of UiO-66 limit the access of TBA and the reaction with the formate/acetate ligands bound within the pores, whereas the larger pores of MOF-808 facilitate transport and favor reaction in the MOF interior. However, after removal of the formate and acetate ligands by reaction with methanol to form esters, interior active sites in UiO-66 become accessible for the reaction of TBA, with the activity depending on the density of defect sites with terminal OH groups. The number of vacancies on the nodes is important in determining a tradeoff between the catalytic activity of a MOF and its resistance to unzipping. Computations at the level of density functional theory show how the terminal OH groups on node vacancies act as Brønsted bases, facilitating TBA dehydration via a carbocation intermediate in an E1 mechanism; the calculations further illuminate the comparable chemistry of the unzipping.

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

Materials Data on Ho2Cu(BO2)8 by Materials Project

Ho2Cu(BO2)8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.44 Å) Cu–O bond lengths. There are three inequivalent B3+ sites. In the first 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 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbP4(WO4)8 by Materials Project

RbP4(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.99 Å) and four longer (3.16 Å) Rb–O bond lengths. There are two inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.10 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one W+5.38+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3Fe(SiO3)8 by Materials Project

NaCa3Fe(SiO3)8 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.78 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.31 Å) and two longer (2.34 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.39 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.91 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. There are 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 FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one Si atom. In the seventh O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a water-like geometry to one Ca and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling Sepsis: Establishment and Validation of a 72-Hour Swine Model of Penetrating Abdominal Trauma

Background/Objectives: Fecal peritonitis following penetrating abdominal trauma is a serious condition that often results in sepsis and organ failure. The aim of our study was to develop a novel conscious porcine model of sepsis and organ dysfunction caused by multiple penetrating injuries to the small and large intestines. Methods: Twelve female Yorkshire pigs (average weight 50.6 ± 6.5 kg) were divided into two groups: Penetrating Abdominal Trauma (PAT) (n = 8) and Control (n = 4). All surgical procedures were performed under anesthesia with adequate analgesia. In the PAT group, the small and large intestines were punctured, and feces mixed with saline were introduced into the abdominal cavity to induce peritonitis. The Control group received sham surgery with only saline solution. The animals were observed in a conscious state over a period of 72 h, vital parameters were recorded, and blood samples were taken regularly. We adapted a pig-specific SOFA score and developed pig-specific SIRS criteria and NEWS2 score to assess organ function. The model was validated by independent investigators. Results: The survival rate in the PAT group was 75%, with an average survival time of 58.5 h, while all animals in the Control group survived to euthanasia. Monitoring showed pathophysiological changes, such as tachycardia, leucopenia, and thrombocytopenia, indicative of sepsis and organ dysfunction. Blinded investigators independently confirmed the model’s validity. Conclusions: A new swine model of penetrating abdominal trauma and sepsis has been successfully developed that demonstrates significant physiological and immunologic changes comparable to human sepsis. This new model provides a realistic platform for future research into sepsis, its diagnostics, and the evaluation of therapeutic strategies.

General & Internal Medicine↗
DOE OSTI2020

Materials Data on KY(CO)8 by Materials Project

KY(CO)8 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two KY(CO)8 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.92 Å. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.39 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mo(PO3)8 by Materials Project

Li2Mo(PO3)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li2Mo(PO3)8 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.39–2.01 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.41–2.22 Å. Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.39–2.09 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.28–2.25 Å. In the second P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.48 Å. In the third P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.37–2.09 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.26–2.28 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.07–2.34 Å. In the sixth P5+ site, P5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.22–2.10 Å. In the seventh P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.41–1.50 Å. In the eighth P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.13–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mo6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ge(PbO2)8 by Materials Project

GeSi3(PbO2)8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one GeSi3(PbO2)8 sheet oriented in the (0, 0, 1) direction. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.12–2.37 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–3.02 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.11–2.53 Å. In the seventh Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share an edgeedge with one GeO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.88 Å. In the eighth Pb2+ site, Pb2+ is bonded to four O2- atoms to form distorted PbO4 trigonal pyramids that share edges with two SiO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.07–2.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one PbO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Pb2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+, one Ge4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHf8(NCl)8 by Materials Project

NaHf8(NCl)8 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one NaHf8(NCl)8 sheet oriented in the (0, 0, 1) direction. Na is bonded to six Cl atoms to form edge-sharing NaCl6 octahedra. There are four shorter (2.75 Å) and two longer (2.77 Å) Na–Cl bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.77 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four N and three Cl atoms. There are three shorter (2.13 Å) and one longer (2.19 Å) Hf–N bond lengths. There are one shorter (2.75 Å) and two longer (2.78 Å) Hf–Cl bond lengths. In the third Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Hf–N bond lengths. There are one shorter (2.85 Å) and two longer (2.92 Å) Hf–Cl bond lengths. In the fourth Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are one shorter (2.11 Å) and three longer (2.12 Å) Hf–N bond lengths. There are two shorter (2.87 Å) and one longer (2.88 Å) Hf–Cl bond lengths. There are four inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with three equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, an edgeedge with one ClNa2Hf3 square pyramid, and edges with three NHf4 tetrahedra. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six NHf4 trigonal pyramids, edges with two equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 tetrahedra. In the third N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share corners with two equivalent ClNa2Hf3 square pyramids, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. In the fourth N site, N is bonded to four Hf atoms to form NHf4 tetrahedra that share a cornercorner with one ClNa2Hf3 square pyramid, corners with six NHf4 tetrahedra, and edges with three NHf4 trigonal pyramids. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent ClNa2Hf3 square pyramids, corners with three NHf4 tetrahedra, corners with three equivalent NHf4 trigonal pyramids, edges with three equivalent ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to three Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Cu(BO2)8 by Materials Project

Dy2Cu(BO2)8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.49 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.44 Å. There are four inequivalent B3+ sites. In the first 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 1.35–1.40 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 1.35–1.41 Å. In the third 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 1.35–1.40 Å. In the fourth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Cu2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Cu2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Cu(BO2)8 by Materials Project

Tb2Cu(BO2)8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.51 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.44 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 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 1.35–1.40 Å. In the third 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 1.35–1.41 Å. 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 1.35–1.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, one Cu2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Ga5Mo)8 by Materials Project

Y(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Y–Mo bond lengths are 3.15 Å. All Y–Ga bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Y and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.66 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. There are one shorter (2.74 Å) and one longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.76 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Y, two Mo, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(Ga5Mo)8 by Materials Project

Sc(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sc is bonded in a 8-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. Both Sc–Mo bond lengths are 3.07 Å. All Sc–Ga bond lengths are 2.88 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Sc and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.62–2.68 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.54–2.70 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.03 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and three Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.79 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Sc, two Mo, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCd(CO2)8 by Materials Project

ZrCd(CO2)8 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.24 Å) Zr–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.58 Å) Cd–O bond lengths. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 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 one Cd2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa2(SiO3)8 by Materials Project

KCa2(SiO3)8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.85–2.89 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are four shorter (2.27 Å) and two longer (2.93 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are four shorter (2.38 Å) and two longer (2.40 Å) Ca–O bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the tenth O site, O is bonded in a linear geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom.

36 MATERIALS SCIENCE↗