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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 613 records · Page 34
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DOE OSTI2020

Materials Data on HoPd3S4 by Materials Project

HoPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Ho–S bond lengths are 2.90 Å. Pd is bonded in a square co-planar geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. S is bonded to two equivalent Ho and three equivalent Pd atoms to form a mixture of corner and edge-sharing SHo2Pd3 trigonal bipyramids.

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Materials Data on YPd3S4 by Materials Project

YPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Y–S bond lengths are 2.91 Å. Pd is bonded in a square co-planar geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. S is bonded to two equivalent Y and three equivalent Pd atoms to form a mixture of corner and edge-sharing SY2Pd3 trigonal bipyramids.

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Materials Data on Nb(Cu3O4)2 by Materials Project

Nb(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nb–O bond lengths are 2.18 Å. Cu+1.83+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. O2- is bonded to one Nb5+ and three equivalent Cu+1.83+ atoms to form a mixture of corner and edge-sharing ONbCu3 tetrahedra.

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Materials Data on NaPt3O4 by Materials Project

NaPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.50 Å. Pt+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. O2- is bonded to two equivalent Na1+ and three equivalent Pt+2.33+ atoms to form a mixture of edge and corner-sharing ONa2Pt3 trigonal bipyramids.

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Materials Data on NaCu3O4 by Materials Project

NaCu3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded to two equivalent Na1+ and three equivalent Cu+2.33+ atoms to form a mixture of corner and edge-sharing ONa2Cu3 trigonal bipyramids.

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Materials Data on LiPt3O4 by Materials Project

LiPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Li–O bond lengths are 2.48 Å. Pt+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. O2- is bonded to two equivalent Li1+ and three equivalent Pt+2.33+ atoms to form a mixture of edge and corner-sharing OLi2Pt3 trigonal bipyramids.

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Materials Data on KPt3O4 by Materials Project

KPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.54 Å. Pt+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.07 Å. O2- is bonded to two equivalent K1+ and three equivalent Pt+2.33+ atoms to form a mixture of edge and corner-sharing OK2Pt3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on BaNaZrF7 by Materials Project

NaBaZrF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.52 Å. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with four equivalent BaF12 cuboctahedra, edges with three equivalent ZrF7 pentagonal bipyramids, and faces with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.77–2.98 Å. Zr4+ is bonded to seven F1- atoms to form distorted ZrF7 pentagonal bipyramids that share edges with three equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. There are six shorter (2.09 Å) and one longer (2.14 Å) Zr–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ba2+, and one Zr4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom.

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Materials Data on Li(PrGe3)2 by Materials Project

LiPr2Ge6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight Ge atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Li–Ge bond lengths. Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.08–3.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Pr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Pr atoms.

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Materials Data on Yb3Y3Al10O24 by Materials Project

Yb3Y3Al10O24 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.46 Å) Yb–O bond lengths. Y3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.46 Å) Y–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. There is three shorter (1.92 Å) and three longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two Al3+ atoms.

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Materials Data on Bi2PdPt by Materials Project

PtPdBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pt is bonded in a distorted body-centered cubic geometry to two equivalent Pd and six equivalent Bi atoms. Both Pt–Pd bond lengths are 2.83 Å. All Pt–Bi bond lengths are 2.87 Å. Pd is bonded in a distorted body-centered cubic geometry to two equivalent Pt and six equivalent Bi atoms. All Pd–Bi bond lengths are 2.91 Å. Bi is bonded in a 6-coordinate geometry to three equivalent Pt and three equivalent Pd atoms.

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DOE OSTI2020

Materials Data on Ce4ThO9 by Materials Project

ThCe4O9 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.55 Å) Th–O bond lengths. Ce+3.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.44 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three equivalent Ce+3.50+ atoms to form distorted OCe3Th tetrahedra that share corners with fifteen OCe4 tetrahedra and edges with five equivalent OCe3Th tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Mn2CuNiSb2 by Materials Project

Mn2NiCuSb2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 10-coordinate geometry to three equivalent Cu1+ and six Sb3- atoms. All Mn–Cu bond lengths are 2.62 Å. There are three shorter (3.00 Å) and three longer (3.07 Å) Mn–Sb bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one Cu1+ and six Sb3- atoms. The Mn–Cu bond length is 2.66 Å. There are three shorter (2.94 Å) and three longer (3.00 Å) Mn–Sb bond lengths. Ni1+ is bonded to four Sb3- atoms to form distorted corner-sharing NiSb4 tetrahedra. There are one shorter (2.56 Å) and three longer (2.58 Å) Ni–Sb bond lengths. Cu1+ is bonded in a distorted body-centered cubic geometry to four Mn2+ and four Sb3- atoms. There are three shorter (2.62 Å) and one longer (2.65 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+, three equivalent Ni1+, and one Cu1+ atom. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Mn2+, one Ni1+, and three equivalent Cu1+ atoms.

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Materials Data on HoBO3 by Materials Project

HoBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.68 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ho3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2CO5 by Materials Project

Dy2O2CO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Dy3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Dy3+ and one C4+ atom.

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Materials Data on DyBO3 by Materials Project

DyBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.69 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErBO3 by Materials Project

ErBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.65 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBO3 by Materials Project

YBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.69 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one B3+ atom.

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