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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 235 records · Page 13
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DOE OSTI2020

Materials Data on SmTlO2 by Materials Project

SmTlO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent O2- atoms to form edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.38 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.96 Å. O2- is bonded to three equivalent Sm3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge, face, and corner-sharing OSm3Tl3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

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Materials Data on CsGdO2 by Materials Project

CsGdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.11 Å. Gd3+ is bonded to six equivalent O2- atoms to form edge-sharing GdO6 octahedra. All Gd–O bond lengths are 2.38 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Gd3+ atoms.

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Materials Data on LiTiO2 by Materials Project

LiTiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 pentagonal pyramids, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. All Li–O bond lengths are 2.12 Å. Ti3+ is bonded to six equivalent O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Ti–O bond lengths are 2.07 Å. O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of face, edge, and corner-sharing OLi3Ti3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

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Materials Data on RbScO2 by Materials Project

RbScO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Rb–O bond lengths are 2.86 Å. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.18 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Sc3+ atoms.

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Materials Data on KNdO2 by Materials Project

KNdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent NdO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.88 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent KO6 pentagonal pyramids, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. All Nd–O bond lengths are 2.42 Å. O2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of corner, edge, and face-sharing OK3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.

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Materials Data on CsSmO2 by Materials Project

CsSmO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.12 Å. Sm3+ is bonded to six equivalent O2- atoms to form edge-sharing SmO6 octahedra. All Sm–O bond lengths are 2.41 Å. O2- is bonded to three equivalent Cs1+ and three equivalent Sm3+ atoms to form a mixture of distorted edge, corner, and face-sharing OCs3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.

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Materials Data on V2PC by Materials Project

PCV2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V+3.50+ is bonded to three equivalent C4- and three equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing VP3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All V–C bond lengths are 2.07 Å. All V–P bond lengths are 2.43 Å. C4- is bonded to six equivalent V+3.50+ atoms to form CV6 octahedra that share corners with six equivalent PV6 pentagonal pyramids, edges with six equivalent CV6 octahedra, and edges with six equivalent PV6 pentagonal pyramids. P3- is bonded to six equivalent V+3.50+ atoms to form distorted PV6 pentagonal pyramids that share corners with six equivalent CV6 octahedra, edges with six equivalent CV6 octahedra, and edges with six equivalent PV6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°.

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Materials Data on Sb2TeSe2 by Materials Project

Sb2Se2Te is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.84 Å) and three longer (3.02 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 2.99 Å. All Sb–Se bond lengths are 3.04 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Se2- atoms. All Te–Se bond lengths are 4.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms.

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Materials Data on MgMoN2 by Materials Project

MgMoN2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share corners with six equivalent MoN6 pentagonal pyramids, edges with six equivalent MgN6 octahedra, and edges with six equivalent MoN6 pentagonal pyramids. All Mg–N bond lengths are 2.17 Å. Mo4+ is bonded to six equivalent N3- atoms to form distorted MoN6 pentagonal pyramids that share corners with six equivalent MgN6 octahedra, edges with six equivalent MgN6 octahedra, and edges with six equivalent MoN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Mo–N bond lengths are 2.14 Å. N3- is bonded to three equivalent Mg2+ and three equivalent Mo4+ atoms to form a mixture of face, edge, and corner-sharing NMg3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

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Materials Data on CsPrS2 by Materials Project

CsPrS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.53 Å. Pr3+ is bonded to six equivalent S2- atoms to form edge-sharing PrS6 octahedra. All Pr–S bond lengths are 2.90 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Pr3+ atoms to form a mixture of distorted edge, corner, and face-sharing SCs3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

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Materials Data on NaNiO2 by Materials Project

NaNiO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent NiO6 octahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.38 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent NiO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Ni–O bond lengths are 2.02 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ni3+ atoms to form a mixture of face, edge, and corner-sharing ONa3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.

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Materials Data on NaMnO2 by Materials Project

NaMnO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent MnO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°. All Na–O bond lengths are 2.44 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NaO6 pentagonal pyramids, edges with six equivalent MnO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. All Mn–O bond lengths are 2.09 Å. O2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form a mixture of edge, corner, and face-sharing ONa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.

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Materials Data on CsTbS2 by Materials Project

CsTbS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.48 Å. Tb3+ is bonded to six equivalent S2- atoms to form edge-sharing TbS6 octahedra. All Tb–S bond lengths are 2.80 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing SCs3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.

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Materials Data on CsDyS2 by Materials Project

CsDyS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.49 Å. Dy3+ is bonded to six equivalent S2- atoms to form edge-sharing DyS6 octahedra. All Dy–S bond lengths are 2.79 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCs3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.

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Materials Data on AlCr2C by Materials Project

Cr2AlC 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 Al and three equivalent C atoms. All Cr–Al bond lengths are 2.67 Å. All Cr–C bond lengths are 1.96 Å. Al is bonded to six equivalent Cr and six equivalent Al atoms to form AlAl6Cr6 cuboctahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with six equivalent AlAl6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.84 Å. C is bonded to six equivalent Cr atoms to form CCr6 octahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, and edges with six equivalent CCr6 octahedra.

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Materials Data on V2GeC by Materials Project

V2GeC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All V–Ge bond lengths are 2.63 Å. All V–C bond lengths are 2.04 Å. Ge is bonded in a 12-coordinate geometry to six equivalent V atoms. C is bonded to six equivalent V atoms to form edge-sharing CV6 octahedra.

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Materials Data on Ti2GeC by Materials Project

Ti2GeC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All Ti–Ge bond lengths are 2.76 Å. All Ti–C bond lengths are 2.13 Å. Ge is bonded in a 12-coordinate geometry to six equivalent Ti atoms. C is bonded to six equivalent Ti atoms to form edge-sharing CTi6 octahedra.

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Materials Data on Ti2CdC by Materials Project

Ti2CdC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Cd and three equivalent C atoms. All Ti–Cd bond lengths are 3.08 Å. All Ti–C bond lengths are 2.12 Å. Cd is bonded to six equivalent Ti and six equivalent Cd atoms to form CdTi6Cd6 cuboctahedra that share corners with six equivalent CdTi6Cd6 cuboctahedra, corners with six equivalent CTi6 octahedra, edges with six equivalent CdTi6Cd6 cuboctahedra, edges with six equivalent CTi6 octahedra, and faces with six equivalent CdTi6Cd6 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. All Cd–Cd bond lengths are 3.11 Å. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CdTi6Cd6 cuboctahedra, edges with six equivalent CdTi6Cd6 cuboctahedra, and edges with six equivalent CTi6 octahedra.

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