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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2ScSi2 by Materials Project

Ce2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.00 Å) and four longer (3.11 Å) Ce–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.90 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Ce3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C is Copper structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of four fullerene molecules. there are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.46 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and two longer (1.45 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Ni2B)6 by Materials Project

SrNi12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Sr–B bond lengths are 3.19 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.11 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.06 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Sr2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(Ni2B)6 by Materials Project

Eu(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Eu–B bond lengths are 3.16 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 trigonal pyramids. There are two shorter (2.04 Å) and two longer (2.10 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Eu2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Co2B)6 by Materials Project

GdCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Gd–B bond lengths are 3.04 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.04 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are one shorter (2.09 Å) and two longer (2.10 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Co2B)6 by Materials Project

LaCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All La–B bond lengths are 3.09 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.09 Å) and one longer (2.11 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 trigonal pyramids. There are two shorter (2.04 Å) and two longer (2.05 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one La3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(Co2B)6 by Materials Project

Ho(Co2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ho–B bond lengths are 3.03 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Ni2B)6 by Materials Project

Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ba–B bond lengths are 3.26 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.16 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ba2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Ni2B)6 by Materials Project

Ca(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ca–B bond lengths are 3.15 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ca2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Co2B)6 by Materials Project

CeCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ce–B bond lengths are 3.07 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.09 Å) and one longer (2.12 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing CoB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPt by Materials Project

PtV crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All V–Pt bond lengths are 2.74 Å. Pt2- is bonded to six equivalent V2+ and six equivalent Pt2- atoms to form a mixture of distorted edge, face, and corner-sharing PtV6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(BMo)2 by Materials Project

Cr(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.33 Å) and four longer (2.34 Å) Mo–B bond lengths. Cr2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Cr–B bond lengths are 2.35 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Mo2+, two equivalent Cr2+, and one B3- atom. The B–B bond length is 1.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiWO4 by Materials Project

KLiWO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.50 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent WO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.94 Å) Li–O bond length. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiMoO4 by Materials Project

LiKMoO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.47 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent MoO4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.94 Å) Li–O bond length. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Amorphization mechanism of SrIrO 3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization

The use of renewable electricity to prepare materials and fuels from abundant molecules offers a tantalizing opportunity to address concerns over energy and materials sustainability. The oxygen evolution reaction (OER) is integral to nearly all material and fuel electrosyntheses. However, very little is known about the structural evolution of the OER electrocatalyst, especially the amorphous layer that forms from the crystalline structure. Here, we investigate the interfacial transformation of the SrIrO 3 OER electrocatalyst. The SrIrO 3 amorphization is initiated by the lattice oxygen redox, a step that allows Sr 2+ to diffuse and O 2− to reorganize the SrIrO 3 structure. This activation turns SrIrO 3 into a highly disordered Ir octahedral network with Ir square-planar motif. The final Sr y IrO x exhibits a greater degree of disorder than IrO x made from other processing methods. Our results demonstrate that the structural reorganization facilitated by coupled ionic diffusions is essential to the disordered structure of the SrIrO 3 electrocatalyst.

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

Materials Data on CaMgNiH4 by Materials Project

CaMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ca is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.45 Å) and three longer (2.52 Å) Ca–H bond lengths. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. There are three shorter (2.10 Å) and three longer (2.15 Å) Mg–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. All Ni–H bond lengths are 1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Mg, and one Ni atom. In the second H site, H is bonded to three equivalent Ca and one Ni atom to form corner-sharing HCa3Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al11AgO17 by Materials Project

AgAl11O17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are four shorter (2.75 Å) and two longer (2.89 Å) Ag–O bond lengths. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Al–O bond distances ranging from 1.70–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ag1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlSiO4 by Materials Project

NaAlSiO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗