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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 613 records · Page 34
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DOE OSTI2020

Materials Data on GdNbO4 by Materials Project

GdNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.47 Å. Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNbO4 by Materials Project

PrNbO4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.51 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.91 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Nb5+ atom.

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DOE OSTI2020

Materials Data on CrO by Materials Project

CrO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.23 Å. O2- is bonded to six equivalent Cr2+ atoms to form a mixture of corner and edge-sharing OCr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBe12 by Materials Project

Be12Ta crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Ta atom. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. The Be–Ta bond length is 2.57 Å. In the second Be site, Be is bonded to ten Be and two equivalent Ta atoms to form a mixture of distorted corner, edge, and face-sharing BeTa2Be10 cuboctahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Be–Be bond lengths. Both Be–Ta bond lengths are 2.79 Å. In the third Be site, Be is bonded in a distorted q6 geometry to ten Be and two equivalent Ta atoms. Both Be–Be bond lengths are 2.23 Å. Both Be–Ta bond lengths are 2.63 Å. Ta is bonded in a 12-coordinate geometry to twenty Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2SO2 by Materials Project

Tb2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Tb–S bond lengths are 2.90 Å. There are three shorter (2.29 Å) and one longer (2.31 Å) Tb–O bond lengths. S2- is bonded to six equivalent Tb3+ atoms to form distorted STb6 octahedra that share corners with twelve equivalent OTb4 tetrahedra, edges with six equivalent STb6 octahedra, and edges with six equivalent OTb4 tetrahedra. O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with six equivalent STb6 octahedra, corners with six equivalent OTb4 tetrahedra, edges with three equivalent STb6 octahedra, and edges with three equivalent OTb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2SO2 by Materials Project

Er2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Er–S bond lengths are 2.86 Å. There are three shorter (2.25 Å) and one longer (2.28 Å) Er–O bond lengths. S2- is bonded to six equivalent Er3+ atoms to form distorted SEr6 octahedra that share corners with twelve equivalent OEr4 tetrahedra, edges with six equivalent SEr6 octahedra, and edges with six equivalent OEr4 tetrahedra. O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with six equivalent SEr6 octahedra, corners with six equivalent OEr4 tetrahedra, edges with three equivalent SEr6 octahedra, and edges with three equivalent OEr4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2SO2 by Materials Project

Lu2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Lu–S bond lengths are 2.82 Å. There are three shorter (2.21 Å) and one longer (2.24 Å) Lu–O bond lengths. S2- is bonded to six equivalent Lu3+ atoms to form distorted SLu6 octahedra that share corners with twelve equivalent OLu4 tetrahedra, edges with six equivalent SLu6 octahedra, and edges with six equivalent OLu4 tetrahedra. O2- is bonded to four equivalent Lu3+ atoms to form OLu4 tetrahedra that share corners with six equivalent SLu6 octahedra, corners with six equivalent OLu4 tetrahedra, edges with three equivalent SLu6 octahedra, and edges with three equivalent OLu4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2SO2 by Materials Project

Dy2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Dy–S bond lengths are 2.89 Å. There are three shorter (2.28 Å) and one longer (2.30 Å) Dy–O bond lengths. S2- is bonded to six equivalent Dy3+ atoms to form distorted SDy6 octahedra that share corners with twelve equivalent ODy4 tetrahedra, edges with six equivalent SDy6 octahedra, and edges with six equivalent ODy4 tetrahedra. O2- is bonded to four equivalent Dy3+ atoms to form ODy4 tetrahedra that share corners with six equivalent SDy6 octahedra, corners with six equivalent ODy4 tetrahedra, edges with three equivalent SDy6 octahedra, and edges with three equivalent ODy4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTiO3 by Materials Project

BaTiO3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdO2 by Materials Project

CdO2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with twelve equivalent CdO6 octahedra and corners with six equivalent OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 71°. All Cd–O bond lengths are 2.35 Å. O is bonded to three equivalent Cd and one O atom to form OCd3O tetrahedra that share corners with three equivalent CdO6 octahedra and corners with fifteen equivalent OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 70°. The O–O bond length is 1.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAl2 by Materials Project

UAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Al atoms. All U–U bond lengths are 3.34 Å. All U–Al bond lengths are 3.20 Å. Al is bonded to six equivalent U and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlU6Al6 cuboctahedra. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2FeReO6 by Materials Project

Ba2FeReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent FeO6 octahedra. All Ba–O bond lengths are 2.88 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 2.09 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re5+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2SO2 by Materials Project

Yb2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb3+ is bonded in a 4-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Yb–S bond lengths are 3.04 Å. There are three shorter (2.24 Å) and one longer (2.27 Å) Yb–O bond lengths. S2- is bonded in a 12-coordinate geometry to six equivalent Yb3+ atoms. O2- is bonded to four equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OYb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Sn3 by Materials Project

Ti5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Ti–Sn bond distances ranging from 2.76–2.97 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Sn bond lengths are 2.84 Å. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.42 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Be17 by Materials Project

Be17Ti2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 1-coordinate geometry to thirteen Be and one Ti atom. There are a spread of Be–Be bond distances ranging from 2.12–2.41 Å. The Be–Ti bond length is 2.55 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Ti atoms. There are four shorter (2.11 Å) and four longer (2.14 Å) Be–Be bond lengths. Both Be–Ti bond lengths are 2.79 Å. In the third Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted face, edge, and corner-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.25 Å. Both Be–Ti bond lengths are 2.60 Å. In the fourth Be site, Be is bonded in a 12-coordinate geometry to nine Be and three equivalent Ti atoms. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ti bond distances ranging from 2.66–2.81 Å. Ti is bonded in a 1-coordinate geometry to nineteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGaPd by Materials Project

TbPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Tb–Pd bond distances ranging from 2.92–3.16 Å. There are a spread of Tb–Ga bond distances ranging from 3.11–3.24 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Ga atoms. There are three shorter (2.62 Å) and one longer (2.76 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCo2Sn by Materials Project

Co2TiSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sn atoms. All Ti–Co bond lengths are 2.64 Å. All Ti–Sn bond lengths are 3.04 Å. Co is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Co–Sn bond lengths are 2.64 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Co atoms.

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