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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 919 records · Page 51
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DOE OSTI2020

Materials Data on LiDyO2 by Materials Project

LiDyO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. Dy3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of Dy–O bond distances ranging from 2.22–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Dy3+ atoms to form distorted OLi2Dy3 square pyramids that share corners with two equivalent OLi2Dy3 square pyramids, corners with seven equivalent OLiDy3 tetrahedra, edges with three equivalent OLi2Dy3 square pyramids, and edges with two equivalent OLiDy3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Dy3+ atoms to form distorted OLiDy3 tetrahedra that share corners with seven equivalent OLi2Dy3 square pyramids, corners with four equivalent OLiDy3 tetrahedra, edges with two equivalent OLi2Dy3 square pyramids, and an edgeedge with one OLiDy3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2IrO4 by Materials Project

Sr2IrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.80 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.08 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr5Ir octahedra, edges with eight equivalent OSr5Ir octahedra, and faces with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with fourteen OSr5Ir octahedra, edges with two equivalent OSr4Ir2 octahedra, and faces with eight OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3B4 by Materials Project

Nb3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are eight shorter (2.47 Å) and four longer (2.51 Å) Nb–B bond lengths. In the second Nb2+ site, Nb2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Nb–B bond distances ranging from 2.39–2.59 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to seven Nb2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Nb2+ and three B+1.50- atoms. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VTe by Materials Project

TeV is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing VTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All V–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni by Materials Project

Ni is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Ni atoms to form a mixture of face, edge, and corner-sharing NiNi12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.49 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(NiP)2 by Materials Project

Zr(NiP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Zr–P bond lengths are 2.85 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.24 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Sb by Materials Project

Ni3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to six equivalent Sb3- atoms to form NiSb6 octahedra that share corners with six equivalent NiSb6 octahedra, corners with twenty-four equivalent NiSb4 tetrahedra, edges with twelve equivalent NiSb6 octahedra, and faces with eight equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Sb bond lengths are 2.96 Å. In the second Ni1+ site, Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent NiSb6 octahedra, corners with sixteen equivalent NiSb4 tetrahedra, edges with six equivalent NiSb4 tetrahedra, and faces with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a distorted body-centered cubic geometry to fourteen Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNi2Sb by Materials Project

TiNi2Sb 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 Ni and six equivalent Sb atoms. All Ti–Ni bond lengths are 2.65 Å. All Ti–Sb bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.65 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiTe by Materials Project

NiTe is lead oxide-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiTe sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to four equivalent Te2- atoms to form a mixture of edge and corner-sharing NiTe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.54 Å) Ni–Te bond lengths. Te2- is bonded in a 4-coordinate geometry to four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe3C by Materials Project

ZnCFe3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Fe–Zn bond lengths are 2.67 Å. Both Fe–C bond lengths are 1.89 Å. Zn is bonded to twelve equivalent Fe atoms to form ZnFe12 cuboctahedra that share corners with twelve equivalent ZnFe12 cuboctahedra, faces with six equivalent ZnFe12 cuboctahedra, and faces with eight equivalent CFe6 octahedra. C is bonded to six equivalent Fe atoms to form CFe6 octahedra that share corners with six equivalent CFe6 octahedra and faces with eight equivalent ZnFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfRh3 by Materials Project

Rh3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Rh atoms to form a mixture of corner and face-sharing HfRh12 cuboctahedra. All Hf–Rh bond lengths are 2.79 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCo3C by Materials Project

ScCo3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Co atoms to form ScCo12 cuboctahedra that share corners with twelve equivalent ScCo12 cuboctahedra, faces with six equivalent ScCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. All Sc–Co bond lengths are 2.70 Å. Co is bonded in a distorted linear geometry to four equivalent Sc and two equivalent C atoms. Both Co–C bond lengths are 1.91 Å. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent ScCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCo3C by Materials Project

Co3ZnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Co–Zn bond lengths are 2.64 Å. Both Co–C bond lengths are 1.87 Å. Zn is bonded to twelve equivalent Co atoms to form ZnCo12 cuboctahedra that share corners with twelve equivalent ZnCo12 cuboctahedra, faces with six equivalent ZnCo12 cuboctahedra, and faces with eight equivalent CCo6 octahedra. C is bonded to six equivalent Co atoms to form CCo6 octahedra that share corners with six equivalent CCo6 octahedra and faces with eight equivalent ZnCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3GaC by Materials Project

Er3GaC 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 Er3Ga framework. In the Er3Ga framework, Er is bonded in a linear geometry to two equivalent Ga atoms. Both Er–Ga bond lengths are 2.63 Å. Ga is bonded to six equivalent Er atoms to form corner-sharing GaEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3InC by Materials Project

Er3InC 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 Er3In framework. In the Er3In framework, Er is bonded in a linear geometry to two equivalent In atoms. Both Er–In bond lengths are 2.77 Å. In is bonded to six equivalent Er atoms to form corner-sharing InEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3GaC by Materials Project

Ho3GaC 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 Ho3Ga framework. In the Ho3Ga framework, Ho is bonded in a linear geometry to two equivalent Ga atoms. Both Ho–Ga bond lengths are 2.64 Å. Ga is bonded to six equivalent Ho atoms to form corner-sharing GaHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Te4 by Materials Project

V3Te4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent V+2.67+ sites. In the first V+2.67+ site, V+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of V–Te bond distances ranging from 2.71–2.88 Å. In the second V+2.67+ site, V+2.67+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing VTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.76 Å) and four longer (2.81 Å) V–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five V+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3GaC by Materials Project

GaNd3C 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 GaNd3 framework. In the GaNd3 framework, Nd is bonded in a linear geometry to two equivalent Ga atoms. Both Nd–Ga bond lengths are 2.75 Å. Ga is bonded to six equivalent Nd atoms to form corner-sharing GaNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗