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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La4BrCl3O4 by Materials Project

La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5NiGe3 by Materials Project

La5NiGe3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five equivalent Ge atoms. Both La–Ni bond lengths are 2.88 Å. There are a spread of La–Ge bond distances ranging from 3.17–3.77 Å. In the second La site, La is bonded to six equivalent Ge atoms to form a mixture of distorted edge, corner, and face-sharing LaGe6 octahedra. The corner-sharing octahedral tilt angles are 33°. All La–Ge bond lengths are 3.30 Å. Ni is bonded to six equivalent La atoms to form face-sharing NiLa6 octahedra. Ge is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5AlSi2O13 by Materials Project

La5AlSi2O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first 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 2.36–2.84 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 2.33–2.94 Å. In the third 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 2.32–2.90 Å. In the fourth 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 2.33–2.91 Å. In the fifth 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 2.31–2.84 Å. In the sixth 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 2.36–2.92 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.91 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.98 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5MnPb3 by Materials Project

La5MnPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent Mn and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing LaMn2Pb5 pentagonal bipyramids. Both La–Mn bond lengths are 3.02 Å. There are a spread of La–Pb bond distances ranging from 3.38–3.80 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.49 Å. Mn is bonded to six equivalent La atoms to form face-sharing MnLa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Production and characterization of extracellular cellulases from a native strain of Trichoderma harzianum using wheat straw from the Mexicali valley as the carbon source. Producción y caracterización de celulasas Extracelulares a partir de cepa nativa de Trichoderma harzianum usando como fuente de Carbono paja de trigo del valle de Mexicali

The purpose of this study was to produce cellulase enzyme from a native strain Trichoderma harzianum, isolated from crop soil. Cellulase production was carried out by two different methods of fermentation, submerging and solid state fermentation. Mandels mineral medium was used as a source of nitrogen and ammonium sulfate. Dry and ground wheat straw was used in fermentation as a carbon source. Cellulase activity was determined using the 3,5-dinitrosalicylic acid (DNS) method. The results showed that wheat straw has the potential to be used as a substrate in the production of cellulases. Trichoderma harzianum showed enzymatic activity of 0.125 FPU / ml (filter paper units) and 1. 35 U / ml CMC (carboxymethyl cellulose units) by solid state fermentation (FSS) after 96 hours of fermentation. The optimum pH for the two substrates was determined by testing with citrate buffers (pH 4 to 6), phosphates (pH 6 to 7) and tris-HCL (pH 8 to 9). To determine the optimum temperature the range of 30 ° C to 80 ° C was investigated. Storage tests were performed every seven days over a period of 6 weeks. The optimum activity pH on paper and CMC was found to be 6. The optimum activity temperature is 70 ° C for PF and 80 ° C for CMC. El propósito de este estudio fue producir enzima celulasa a partir de una cepa nativa Trichoderma harzianum, aislada de suelo de cultivo. La producción de celulasa se realizó por dos métodos diferentes de fermentación, sumergida y fermentación en estado sólido. Se utilizó medio mineral Mandels y como fuentes de nitrógeno urea y sulfato de amonio. Se utilizó paja de trigo seca y molida en las fermentaciones como fuente de carbono. La actividad de la celulasa se determinó por medición de azúcares reductores al papel filtro y a la carboximetilcelulosa usando el método del ácido 3,5- dinitrosalicílico (DNS). Los resultados mostraron que la paja de trigo tiene el potencial para usarse como sustrato en la producción de celulasas. Trichoderma harzianum mostró actividad enzimática de 0.125 FPU/ml (unidades de papel filtro) y 1.35 U/ml a la CMC (unidades de carboximetilcelulosa) por fermentación en estado sólido (FSS) después de 96 horas de fermentación. El pH óptimo para los dos sustratos se determinó realizando pruebas con buffers de citratos (pH 4 a 6), de fosfatos (pH 6 a 7) y tris- HCL (pH 8 a 9). Para la determinación de la temperatura óptima se manejó el rango de 30°C a 80°C. Las pruebas de almacenamiento se realizaron cada siete días en un periodo de 6 semanas. Se encontró que el pH óptimo de actividad en papel y CMC es de 6. La temperatura óptima de actividad es de 70°C para PF y de 80°C para CMC.

09 BIOMASS FUELS↗
DOE OSTI2025

Unraveling the Heterogeneous but Ordered Microstructure of the Nonionic Deep Eutectic Solvent Formed by Lauric Acid and N -Methylacetamide

The nonionic deep eutectic solvent, formed by lauric acid (LA) and N-methylacetamide (NMA), has been shown to have a heterogeneous molecular structure in which the LA and NMA form nonpolar and polar domains, respectively. Previous vibrational spectroscopy experiments demonstrated that the ability of the LA domains to solvate compounds was limited to long carbon chains, whereas other nonpolar molecules, such as W(CO) 6 , were found to be solvated by both LA and NMA. These experiments were not fully compatible with the previously proposed micelle-like structure of the nonpolar domains of the LA-NMA DES. In this work, the modeling of the DES molecular structure is pursued using classical molecular dynamics simulations. The new classical model reproduces both the SAXS structural factors and the previously experimentally derived interaction map for these LA-NMA DESs. In addition, the simulation also shows that LA-NMA DESs form highly organized LA aggregates that are difficult to disorganize. Further evidence of the correct description provided by the newly derived model is obtained using a moderately polar probe: chloroform-d. Computations using the classical model have a good agreement with the solvation behavior of the probe derived from experiments, in which the location of the probe is found to be mostly within the polar domain of the DES. The computational model also demonstrates that the probe solvation is a consequence of the tightly packed LA structure, which causes nonpolar molecules to be located at the interphase of the DES nonpolar domains.

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

Materials Data on La5Si3 by Materials Project

La5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La+2.40+ sites. In the first La+2.40+ site, La+2.40+ is bonded to six Si4- atoms to form LaSi6 octahedra that share corners with six equivalent LaSi6 octahedra, corners with sixteen equivalent LaSi5 trigonal bipyramids, and faces with eight equivalent LaSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–58°. There are four shorter (3.24 Å) and two longer (3.47 Å) La–Si bond lengths. In the second La+2.40+ site, La+2.40+ is bonded to five Si4- atoms to form LaSi5 trigonal bipyramids that share corners with four equivalent LaSi6 octahedra, corners with twelve equivalent LaSi5 trigonal bipyramids, edges with seven equivalent LaSi5 trigonal bipyramids, faces with two equivalent LaSi6 octahedra, and a faceface with one LaSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of La–Si bond distances ranging from 3.13–3.27 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten La+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight La+2.40+ and one Si4- atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5SmS8 by Materials Project

SmLa5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Sm2+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.90 Å) and four longer (3.06 Å) Sm–S bond lengths. There are two inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent SmS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent SmS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.93–3.14 Å. In the second La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.95 Å) and four longer (3.10 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Sm2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Sm octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the second S2- site, S2- is bonded to one Sm2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Sm octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sn3 by Materials Project

La5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All La–Sn bond lengths are 3.31 Å. In the second La site, La is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of La–Sn bond distances ranging from 3.35–3.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to eight equivalent La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to ten La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3NbSe2(O2F)2 by Materials Project

La3NbSe2O4F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to five Se2-, three O2-, and one F1- atom. There are two shorter (3.15 Å) and three longer (3.17 Å) La–Se bond lengths. There are two shorter (2.51 Å) and one longer (2.72 Å) La–O bond lengths. The La–F bond length is 2.56 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, two O2-, and five F1- atoms. Both La–Se bond lengths are 3.16 Å. There are one shorter (2.54 Å) and one longer (2.59 Å) La–O bond lengths. There are a spread of La–F bond distances ranging from 2.43–2.63 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to three Se2-, five O2-, and one F1- atom. There are two shorter (3.08 Å) and one longer (3.17 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.54–2.72 Å. The La–F bond length is 2.43 Å. Nb5+ is bonded to one Se2- and five O2- atoms to form distorted corner-sharing NbSeO5 trigonal bipyramids. The Nb–Se bond length is 2.99 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.05 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to five La3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form distorted OLa3Nb tetrahedra that share a cornercorner with one FLa4 tetrahedra, corners with two equivalent OLa3Nb tetrahedra, and edges with two equivalent FLa4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four La3+ atoms to form distorted FLa4 tetrahedra that share a cornercorner with one OLa3Nb tetrahedra, corners with two equivalent FLa4 tetrahedra, edges with two equivalent OLa3Nb tetrahedra, and edges with two equivalent FLa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMg4Cu by Materials Project

LaCuMg4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent La and two equivalent Cu atoms. There are two shorter (3.51 Å) and two longer (3.57 Å) Mg–La bond lengths. Both Mg–Cu bond lengths are 2.88 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Cu atoms. Both Mg–La bond lengths are 3.37 Å. Both Mg–Cu bond lengths are 2.84 Å. In the third Mg site, Mg is bonded in a single-bond geometry to three equivalent La and one Cu atom. There are one shorter (3.51 Å) and two longer (3.68 Å) Mg–La bond lengths. The Mg–Cu bond length is 2.61 Å. La is bonded in a 2-coordinate geometry to thirteen Mg and two equivalent Cu atoms. Both La–Cu bond lengths are 3.13 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Cu site, Cu is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2AlNi9H by Materials Project

La2Ni9AlH crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La is bonded in a distorted single-bond geometry to twelve Ni and one H atom. There are a spread of La–Ni bond distances ranging from 2.83–3.16 Å. The La–H bond length is 2.35 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.46–2.92 Å. The Ni–Al bond length is 2.50 Å. In the second Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, eight Ni, and one Al atom. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. The Ni–Al bond length is 2.53 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to four Ni and two equivalent Al atoms. There are one shorter (2.49 Å) and one longer (2.52 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.53 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with four equivalent NiLa4Ni8 cuboctahedra, corners with four equivalent HLa2AlNi trigonal pyramids, edges with two equivalent NiLa4Ni8 cuboctahedra, and faces with eight NiLa4Ni8 cuboctahedra. In the seventh Ni site, Ni is bonded in a distorted single-bond geometry to four Ni and one H atom. The Ni–H bond length is 1.62 Å. Al is bonded in a distorted single-bond geometry to six Ni and one H atom. The Al–H bond length is 1.90 Å. H is bonded to two equivalent La, one Ni, and one Al atom to form distorted HLa2AlNi trigonal pyramids that share corners with twelve NiLa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(SiPd)4 by Materials Project

La3Pd4Si4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La+2.67+ sites. In the first La+2.67+ site, La+2.67+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are two shorter (3.24 Å) and four longer (3.28 Å) La–Si bond lengths. In the second La+2.67+ site, La+2.67+ is bonded to eight equivalent Si4- atoms to form a mixture of edge and face-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing PdSi4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Pd–Si bond lengths. In the second Pd2+ site, Pd2+ is bonded in a trigonal planar geometry to three Si4- atoms. All Pd–Si bond lengths are 2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent La+2.67+ and five Pd2+ atoms. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six La+2.67+, two equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgRh by Materials Project

MgLaRh crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.80–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Mg–Rh bond distances ranging from 2.74–2.96 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are four shorter (3.07 Å) and one longer (3.18 Å) La–Rh bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to five Rh atoms. There are three shorter (3.07 Å) and two longer (3.15 Å) La–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to five Mg and four La atoms. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Mg and six La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Ga3 by Materials Project

La5Ga3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to five Ga atoms to form distorted corner-sharing LaGa5 square pyramids. There are one shorter (3.18 Å) and four longer (3.27 Å) La–Ga bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of La–Ga bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5YbS8 by Materials Project

YbLa5S8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Yb2+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.89 Å) and four longer (3.09 Å) Yb–S bond lengths. There are two inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS8 hexagonal bipyramids, corners with six LaS8 hexagonal bipyramids, edges with four equivalent LaS8 hexagonal bipyramids, faces with two equivalent YbS8 hexagonal bipyramids, and faces with six LaS8 hexagonal bipyramids. There are a spread of La–S bond distances ranging from 2.92–3.15 Å. In the second La+2.80+ site, La+2.80+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with eight equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS8 hexagonal bipyramids, and faces with eight equivalent LaS8 hexagonal bipyramids. There are four shorter (2.93 Å) and four longer (3.09 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the second S2- site, S2- is bonded to one Yb2+ and five La+2.80+ atoms to form a mixture of distorted corner, edge, and face-sharing SLa5Yb octahedra. The corner-sharing octahedra tilt angles range from 17–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLa9Ti5Cr5O30 by Materials Project

CaLa9Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. There are nine inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.84 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.83 Å. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the ninth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent Cr+2.20+ sites. In the first Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the second Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.02–2.04 Å. In the fourth Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the fifth Cr+2.20+ site, Cr+2.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are three shorter (2.01 Å) and three longer (2.03 Å) Cr–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.20+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.20+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.20+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.20+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mg3H48(NO5)12 by Materials Project

(Mg(H2O)6)3(La(NO3)6)2(H2O)6 is Brookite-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine magnesium;hexahydrate molecules, eighteen water molecules, and six La(NO3)6 clusters. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.67–2.71 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗