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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Giant orbital polarization of Ni 2+ in a square planar environment

Finding large orbital polarization in Ni-based oxides has become a topic of paramount interest in recent years due to the prospect of finding superconductivity. In this study, we investigate the electronic structure of single-crystalline samples of Sr 2 CuO 3 and Ni-doped Sr 2 CuO 3 containing Cu/NiO 4 square planar units. Our polarization-dependent x-ray absorption spectroscopy experiments reveal extremely large orbital polarization (~63%) for Ni 2+ . Cluster calculations and ab initio calculations find that the giant orbital polarization arises due to the low-spin (S=0) configuration with two holes in the Ni 3d x 2 -y 2 orbital, contrary to the expected high-spin (S=1) state from Hund's first rule.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Al(CuN)3 by Materials Project

Al(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.04 Å. Al3+ is bonded to six equivalent N3- atoms to form corner-sharing AlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–N bond lengths are 2.04 Å. N3- is bonded to four equivalent Cu2+ and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing NAl2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPb2(OF)2 by Materials Project

CuPb2(OF)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. Pb2+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Pb–O bond lengths are 2.70 Å. All Pb–F bond lengths are 2.57 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigation of interfacial structures for hybrid manufacturing

Hybrid manufacturing is a combination of additive and subtractive manufacturing in a single machine. Typically, planar substrate substrates are used for deposition and do not correspond to scenarios encountered in repair applications where the substrate can often be non-planar. Hybrid manufacturing opens the possibility for repairs by leveraging the five-axis mill to prepare the substrate for deposition. However, as the substrate geometry changes, so does the associated heat transfer during deposition and subsequent microstructures. This paper focuses on understanding the changes in microstructure and material properties with changing substrate geometries.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2PdO2 by Materials Project

Ag2PdO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.30 Å) and two longer (2.74 Å) Ag–O bond lengths. O2- is bonded to two equivalent Pd2+ and four equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OAg4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Li by Materials Project

LiBa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent Ba atoms. All Li–Ba bond lengths are 4.11 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ba atoms. There are four shorter (4.11 Å) and four longer (4.36 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Li and eight equivalent Ba atoms to form a mixture of distorted edge, face, and corner-sharing BaBa8Li4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3S4 by Materials Project

Sm3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing SmS4 tetrahedra. All Sm–S bond lengths are 2.67 Å. S2- is bonded in a trigonal planar geometry to three equivalent Sm+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB(CN)2 by Materials Project

RbB(CN)2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. There are two shorter (2.90 Å) and two longer (3.04 Å) Rb–N bond lengths. B3+ is bonded in a linear geometry to two equivalent C1+ atoms. Both B–C bond lengths are 1.44 Å. C1+ is bonded in a distorted linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.20 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Rb1+ and one C1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Crystal Structure of CYP3A4 Complexed with Fluorol Identifies the Substrate Access Channel as a High-Affinity Ligand Binding Site

Cytochrome P450 3A4 (CYP3A4) is a major human drug-metabolizing enzyme, notoriously known for its extreme substrate promiscuity, allosteric behavior, and implications in drug–drug interactions. Despite extensive investigations, the mechanism of ligand binding to CYP3A4 is not fully understood. We determined the crystal structure of CYP3A4 complexed with fluorol, a small fluorescent dye that can undergo hydroxylation. In the structure, fluorol associates to the substrate channel, well suited for the binding of planar polyaromatic molecules bearing polar groups, through which stabilizing H-bonds with the polar channel residues, such as Thr224 and Arg372, can be established. Mutagenesis, spectral, kinetic, and functional data confirmed the involvement but not strict requirement of Thr224 for the association of fluorol. Collectively, our data identify the substrate channel as a high-affinity ligand binding site and support the notion that hydrophobic ligands first dock to the nearby peripheral surface, before migrating to the channel and, subsequently, into the active site.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on BaCaZr8(PO4)12 by Materials Project

BaCaZr8(PO4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (2.70 Å) Ba–O bond lengths. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.50 Å) and two longer (2.52 Å) Ca–O bond lengths. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.17 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi3Ti2Al2(PO4)6 by Materials Project

NaLi3Ti2Al2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.49 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. In the third Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.53 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.96 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.96 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.81–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Na1+, one Li1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Li1+, one Al3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrB2Pt2C by Materials Project

PrPt2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Pr–C bond lengths are 2.74 Å. Pt is bonded to four equivalent B atoms to form a mixture of edge and corner-sharing PtB4 tetrahedra. All Pt–B bond lengths are 2.29 Å. B is bonded in a distorted single-bond geometry to four equivalent Pt and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UB2Rh2C by Materials Project

URh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All U–C bond lengths are 2.68 Å. Rh3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.18 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh3+ and one C4- atom. The B–C bond length is 1.51 Å. C4- is bonded in a distorted linear geometry to four equivalent U4+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB2Pd2C by Materials Project

LaPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All La–C bond lengths are 2.80 Å. Pd3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.28 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd3+ and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThB2Pd2C by Materials Project

ThPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Th–C bond lengths are 2.73 Å. Pd2+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.28 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YB2Pd2C by Materials Project

YPd2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C3- atoms. All Y–C bond lengths are 2.68 Å. Pd3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing PdB4 tetrahedra. All Pd–B bond lengths are 2.25 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Pd3+ and one C3- atom. The B–C bond length is 1.48 Å. C3- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThB2Pt2C by Materials Project

ThPt2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Th–C bond lengths are 2.72 Å. Pt is bonded to four equivalent B atoms to form a mixture of edge and corner-sharing PtB4 tetrahedra. All Pt–B bond lengths are 2.29 Å. B is bonded in a distorted single-bond geometry to four equivalent Pt and one C4- atom. The B–C bond length is 1.49 Å. C4- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThB2Rh2C by Materials Project

ThRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Th–C bond lengths are 2.75 Å. Rh3+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.21 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh3+ and one C4- atom. The B–C bond length is 1.52 Å. C4- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗