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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaSc3(BO3)4 by Materials Project

LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All La–O bond lengths are 2.49 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent LaO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNdCuBO5 by Materials Project

NdBaCuO2BO3 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ba–O bond lengths. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.52 Å) Nd–O bond lengths. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.59 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3GaC by Materials Project

Tm3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Tm3Ga framework. In the Tm3Ga framework, Tm is bonded in a linear geometry to two equivalent Ga atoms. Both Tm–Ga bond lengths are 2.61 Å. Ga is bonded to six equivalent Tm atoms to form corner-sharing GaTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3InC by Materials Project

Ho3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Ho3In framework. In the Ho3In framework, Ho is bonded in a linear geometry to two equivalent In atoms. Both Ho–In bond lengths are 2.78 Å. In is bonded to six equivalent Ho atoms to form corner-sharing InHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(CoGe)6 by Materials Project

Zr(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Co and eight Ge atoms to form distorted face-sharing ZrCo12Ge8 hexagonal bipyramids. All Zr–Co bond lengths are 3.20 Å. There are two shorter (2.64 Å) and six longer (2.93 Å) Zr–Ge bond lengths. Co is bonded in a 12-coordinate geometry to two equivalent Zr, four equivalent Co, and six Ge atoms. All Co–Co bond lengths are 2.54 Å. There are four shorter (2.43 Å) and two longer (2.63 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Zr, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpRu2 by Materials Project

NpRu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Np is bonded in a 12-coordinate geometry to twelve equivalent Ru atoms. All Np–Ru bond lengths are 3.07 Å. Ru is bonded to six equivalent Np and six equivalent Ru atoms to form a mixture of edge, corner, and face-sharing RuNp6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Co3Si by Materials Project

Nb2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.87 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are three shorter (2.72 Å) and six longer (2.83 Å) Nb–Co bond lengths. All Nb–Si bond lengths are 2.85 Å. Co is bonded to six equivalent Nb, four equivalent Co, and two equivalent Si atoms to form CoNb6Co4Si2 cuboctahedra that share corners with four equivalent SiNb6Co6 cuboctahedra, corners with fourteen equivalent CoNb6Co4Si2 cuboctahedra, edges with six equivalent CoNb6Co4Si2 cuboctahedra, faces with six equivalent SiNb6Co6 cuboctahedra, and faces with twelve equivalent CoNb6Co4Si2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.48 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Nb and six equivalent Co atoms to form SiNb6Co6 cuboctahedra that share corners with twelve equivalent CoNb6Co4Si2 cuboctahedra, edges with six equivalent SiNb6Co6 cuboctahedra, faces with two equivalent SiNb6Co6 cuboctahedra, and faces with eighteen equivalent CoNb6Co4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPSe by Materials Project

CoPSe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form CoP3Se3 octahedra that share corners with ten equivalent CoP3Se3 octahedra, corners with three equivalent PCo3Se tetrahedra, corners with three equivalent SeCo3P tetrahedra, and an edgeedge with one CoP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–P bond distances ranging from 2.22–2.25 Å. There are a spread of Co–Se bond distances ranging from 2.39–2.44 Å. P1- is bonded to three equivalent Co3+ and one Se2- atom to form PCo3Se tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with four equivalent PCo3Se tetrahedra, corners with nine equivalent SeCo3P tetrahedra, and an edgeedge with one PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 76–78°. The P–Se bond length is 2.36 Å. Se2- is bonded to three equivalent Co3+ and one P1- atom to form SeCo3P tetrahedra that share corners with three equivalent CoP3Se3 octahedra, corners with six equivalent SeCo3P tetrahedra, and corners with nine equivalent PCo3Se tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPt5 by Materials Project

Pt5Pr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.14 Å) and twelve longer (3.51 Å) Pr–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Pr3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pr3+ and eight Pt+0.60- atoms to form a mixture of corner, edge, and face-sharing PtPr4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2GaN by Materials Project

Cr2GaN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent N atoms. All Cr–Ga bond lengths are 2.68 Å. All Cr–N bond lengths are 1.96 Å. Ga is bonded to six equivalent Cr atoms to form distorted GaCr6 cuboctahedra that share corners with six equivalent NCr6 octahedra, edges with six equivalent GaCr6 cuboctahedra, and edges with six equivalent NCr6 octahedra. The corner-sharing octahedral tilt angles are 21°. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent GaCr6 cuboctahedra, edges with six equivalent GaCr6 cuboctahedra, and edges with six equivalent NCr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3PdN by Materials Project

PdNCr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. All Cr–Pd bond lengths are 2.72 Å. Both Cr–N bond lengths are 1.92 Å. Pd is bonded to twelve equivalent Cr atoms to form PdCr12 cuboctahedra that share corners with twelve equivalent PdCr12 cuboctahedra, faces with six equivalent PdCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent PdCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3PtN by Materials Project

Cr3PtN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Pt and two equivalent N atoms. All Cr–Pt bond lengths are 2.72 Å. Both Cr–N bond lengths are 1.92 Å. Pt is bonded to twelve equivalent Cr atoms to form PtCr12 cuboctahedra that share corners with twelve equivalent PtCr12 cuboctahedra, faces with six equivalent PtCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent PtCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3SnN by Materials Project

Cr3SnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Cr–Sn bond lengths are 2.78 Å. Both Cr–N bond lengths are 1.97 Å. Sn is bonded to twelve equivalent Cr atoms to form SnCr12 cuboctahedra that share corners with twelve equivalent SnCr12 cuboctahedra, faces with six equivalent SnCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent SnCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb by Materials Project

Cs3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four equivalent Cs1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing CsCs4Sb4 tetrahedra. All Cs–Cs bond lengths are 4.05 Å. All Cs–Sb bond lengths are 4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(Cu2Ge)2 by Materials Project

Hf3(Cu2Ge)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Ge atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–3.04 Å. All Hf–Ge bond lengths are 2.78 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the second Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Ge2 cuboctahedra. Both Cu–Cu bond lengths are 2.66 Å. Both Cu–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCu2 by Materials Project

MgCu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. All Mg–Cu bond lengths are 2.91 Å. Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuMg6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuSb by Materials Project

K2CuSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are one shorter (3.59 Å) and three longer (3.69 Å) K–Sb bond lengths. Cu1+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Cu–Sb bond lengths are 2.53 Å. Sb3- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEuPSe4 by Materials Project

KEuPSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.70 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.10–3.64 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+, one Eu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SeK3EuP trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Eu2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗