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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 1,153 records · Page 64
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DOE OSTI2020

Materials Data on Sm3AlN by Materials Project

(Sm3Al)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Sm3Al framework. In the Sm3Al framework, Sm is bonded in a linear geometry to two equivalent Al atoms. Both Sm–Al bond lengths are 2.73 Å. Al is bonded to six equivalent Sm atoms to form corner-sharing AlSm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3AlN by Materials Project

Ti3AlN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Al and two equivalent N atoms. All Ti–Al bond lengths are 2.92 Å. Both Ti–N bond lengths are 2.06 Å. Al is bonded to twelve equivalent Ti atoms to form AlTi12 cuboctahedra that share corners with twelve equivalent AlTi12 cuboctahedra, faces with six equivalent AlTi12 cuboctahedra, and faces with eight equivalent NTi6 octahedra. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent NTi6 octahedra and faces with eight equivalent AlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2AlSi2 by Materials Project

AlSc2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc+2.50+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.73 Å) and four longer (2.84 Å) Sc–Si bond lengths. Al3+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Al–Si bond lengths are 2.61 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sc+2.50+, two equivalent Al3+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPAu by Materials Project

CaAuP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Au1+ and six equivalent P3- atoms to form a mixture of edge and face-sharing CaP6Au6 cuboctahedra. All Ca–Au bond lengths are 3.19 Å. All Ca–P bond lengths are 3.19 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent P3- atoms. All Au–P bond lengths are 2.48 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Ca2+ and three equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuSe by Materials Project

AuSe is Modderite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au2+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing AuSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Au–Se bond lengths are 2.80 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuS2 by Materials Project

CuS2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent S+1.50- atoms to form CuS6 octahedra that share corners with twelve equivalent CuS6 octahedra and corners with six equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cu–S bond lengths are 2.46 Å. S+1.50- is bonded to three equivalent Cu3+ and one S+1.50- atom to form distorted SCu3S tetrahedra that share corners with three equivalent CuS6 octahedra and corners with fifteen equivalent SCu3S tetrahedra. The corner-sharing octahedral tilt angles are 74°. The S–S bond length is 2.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Au by Materials Project

AuB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Au is bonded to twelve equivalent B atoms to form a mixture of distorted edge and face-sharing AuB12 cuboctahedra. All Au–B bond lengths are 2.74 Å. B is bonded in a distorted trigonal planar geometry to six equivalent Au and three equivalent B atoms. All B–B bond lengths are 1.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca atoms to form a mixture of edge and corner-sharing CaCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Ca bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTe by Materials Project

CaTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ca–Te bond lengths are 3.40 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCuSb by Materials Project

CuCdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four copper molecules and one CdSb framework. In the CdSb framework, Cd2+ is bonded to four equivalent Sb3- atoms to form corner-sharing CdSb4 tetrahedra. All Cd–Sb bond lengths are 2.84 Å. Sb3- is bonded to four equivalent Cd2+ atoms to form distorted corner-sharing SbCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CdGe by Materials Project

Li2CdGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Ge atoms. All Li–Cd bond lengths are 2.79 Å. All Li–Ge bond lengths are 2.79 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCdP by Materials Project

LiCdP is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to four equivalent Cd2+ and four equivalent P3- atoms. All Li–Cd bond lengths are 2.58 Å. All Li–P bond lengths are 2.58 Å. Cd2+ is bonded to four equivalent Li1+ and six equivalent P3- atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent PLi4Cd6 tetrahedra, corners with six equivalent CdLi4P6 tetrahedra, edges with six equivalent PLi4Cd6 tetrahedra, and faces with twelve equivalent CdLi4P6 tetrahedra. All Cd–P bond lengths are 2.98 Å. P3- is bonded to four equivalent Li1+ and six equivalent Cd2+ atoms to form distorted PLi4Cd6 tetrahedra that share corners with four equivalent CdLi4P6 tetrahedra, corners with six equivalent PLi4Cd6 tetrahedra, edges with six equivalent CdLi4P6 tetrahedra, and faces with twelve equivalent PLi4Cd6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeO by Materials Project

CeO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to six equivalent O atoms to form a mixture of edge and corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.49 Å. O is bonded to six equivalent Ce atoms to form a mixture of edge and corner-sharing OCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSi2 by Materials Project

HfSi2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.70–2.96 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six equivalent Hf and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Si atoms. All Si–Si bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuCoGe3 by Materials Project

EuCoGe3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to five equivalent Co and twelve Ge atoms. There are one shorter (3.40 Å) and four longer (3.45 Å) Eu–Co bond lengths. There are a spread of Eu–Ge bond distances ranging from 3.15–3.31 Å. Co is bonded in a 5-coordinate geometry to five equivalent Eu and five Ge atoms. There are one shorter (2.30 Å) and four longer (2.36 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Eu, two equivalent Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.79 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four equivalent Eu, one Co, and four equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoGe by Materials Project

CoGe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.38–2.61 Å. Ge is bonded in a 7-coordinate geometry to seven equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScF3 by Materials Project

ScF3 is alpha Rhenium trioxide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent F1- atoms to form corner-sharing ScF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. F1- is bonded in a linear geometry to two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗