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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 217 records · Page 12
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DOE OSTI2020

Materials Data on Ti2SbP by Materials Project

Ti2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, corner, and face-sharing TiSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Ti–Sb bond lengths are 2.83 Å. All Ti–P bond lengths are 2.45 Å. Sb3- is bonded to six equivalent Ti3+ atoms to form distorted SbTi6 pentagonal pyramids that share corners with six equivalent PTi6 octahedra, edges with six equivalent PTi6 octahedra, and edges with six equivalent SbTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. P3- is bonded to six equivalent Ti3+ atoms to form PTi6 octahedra that share corners with six equivalent SbTi6 pentagonal pyramids, edges with six equivalent PTi6 octahedra, and edges with six equivalent SbTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3(BiTe3)2 by Materials Project

Ge3Bi2Te6 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge3Bi2Te6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded to six Te2- atoms to form a mixture of distorted edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are three shorter (2.85 Å) and three longer (3.44 Å) Ge–Te bond lengths. In the second Ge2+ site, Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.84 Å) and three longer (3.32 Å) Ge–Te bond lengths. In the third Ge2+ site, Ge2+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are three shorter (2.85 Å) and three longer (3.33 Å) Ge–Te bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.07 Å) and three longer (3.25 Å) Bi–Te bond lengths. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent BiTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.06 Å) and three longer (3.28 Å) Bi–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Ge2+ atoms to form a mixture of distorted edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form TeGe3Bi3 octahedra that share corners with six TeBi6 octahedra and edges with twelve TeGe3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the fourth Te2- site, Te2- is bonded to six Bi3+ atoms to form a mixture of edge and corner-sharing TeBi6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge2+ atoms. In the sixth Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsYO2 by Materials Project

CsYO2 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 3.09 Å. Y3+ is bonded to six equivalent O2- atoms to form edge-sharing YO6 octahedra. All Y–O bond lengths are 2.35 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2SnC by Materials Project

Nb2SnC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to three equivalent Sn and three equivalent C atoms. All Nb–Sn bond lengths are 3.00 Å. All Nb–C bond lengths are 2.21 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Nb atoms. C is bonded to six equivalent Nb atoms to form edge-sharing CNb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNdO2 by Materials Project

CsNdO2 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 3.13 Å. Nd3+ is bonded to six equivalent O2- atoms to form edge-sharing NdO6 octahedra. All Nd–O bond lengths are 2.44 Å. O2- is bonded to three equivalent Cs1+ and three equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2SbP by Materials Project

Hf2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to three equivalent Sb and three equivalent P atoms to form a mixture of face, edge, and corner-sharing HfSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Hf–Sb bond lengths are 2.94 Å. All Hf–P bond lengths are 2.58 Å. Sb is bonded to six equivalent Hf atoms to form distorted SbHf6 pentagonal pyramids that share corners with six equivalent PHf6 octahedra, edges with six equivalent PHf6 octahedra, and edges with six equivalent SbHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P is bonded to six equivalent Hf atoms to form PHf6 octahedra that share corners with six equivalent SbHf6 pentagonal pyramids, edges with six equivalent PHf6 octahedra, and edges with six equivalent SbHf6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB by Materials Project

LiB is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two LiB frameworks. Li is bonded to four equivalent B atoms to form distorted corner-sharing LiB4 tetrahedra. All Li–B bond lengths are 2.09 Å. B is bonded to four equivalent Li atoms to form distorted corner-sharing BLi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CBr by Materials Project

Pr2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted face, edge, and corner-sharing PrC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Pr–C bond lengths are 2.62 Å. All Pr–Br bond lengths are 3.25 Å. C is bonded to six equivalent Pr atoms to form edge-sharing CPr6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Se4 by Materials Project

Fe3Se4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe3Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.40 Å) and three longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are four shorter (2.53 Å) and two longer (2.55 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Fe+2.67+ atoms to form a mixture of distorted corner and edge-sharing SeFe6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2NiSe4 by Materials Project

V2NiSe4 is MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2NiSe4 sheet oriented in the (0, 0, 1) direction. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with six equivalent NiSe6 octahedra, edges with six equivalent VSe6 octahedra, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–Se bond distances ranging from 2.50–2.60 Å. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve equivalent VSe6 octahedra, edges with six equivalent NiSe6 octahedra, and faces with two equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–Se bond lengths are 2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V3+ atoms. In the second Se2- site, Se2- is bonded to three equivalent V3+ and three equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing SeV3Ni3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Te4 by Materials Project

Cr3Te4 is MAX Phase-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cr3Te4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Cr–Te bond lengths are 2.81 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–Te bond distances ranging from 2.70–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+2.67+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 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 F1- atoms to form edge-sharing LiF6 octahedra. All Li–F bond lengths are 2.08 Å. Ag1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.51 Å. F1- is bonded to three equivalent Li1+ and three equivalent Ag1+ atoms to form a mixture of distorted edge, face, and corner-sharing FLi3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTmO2 by Materials Project

CsTmO2 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 3.08 Å. Tm3+ is bonded to six equivalent O2- atoms to form edge-sharing TmO6 octahedra. All Tm–O bond lengths are 2.31 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsErO2 by Materials Project

CsErO2 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 3.07 Å. Er3+ is bonded to six equivalent O2- atoms to form edge-sharing ErO6 octahedra. All Er–O bond lengths are 2.32 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsDyO2 by Materials Project

CsDyO2 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 3.09 Å. Dy3+ is bonded to six equivalent O2- atoms to form edge-sharing DyO6 octahedra. All Dy–O bond lengths are 2.35 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHoO2 by Materials Project

CsHoO2 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 3.09 Å. Ho3+ is bonded to six equivalent O2- atoms to form edge-sharing HoO6 octahedra. All Ho–O bond lengths are 2.34 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTlO2 by Materials Project

ScTlO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form edge-sharing ScO6 octahedra. All Sc–O bond lengths are 2.16 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.88 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInO2 by Materials Project

CsInO2 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 3.02 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.29 Å. O2- is bonded to three equivalent Cs1+ and three equivalent In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OCs3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

36 MATERIALS SCIENCE↗