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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 415 records · Page 23
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DOE OSTI2020

Materials Data on ZrTa2N3 by Materials Project

ZrTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr2+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Zr–N bond lengths are 2.64 Å. Ta+3.50+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, face, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N3- is bonded to two equivalent Zr2+ and four equivalent Ta+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing NZr2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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DOE OSTI2020

Materials Data on LiCaN by Materials Project

LiCaN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There are two shorter (2.09 Å) and one longer (2.12 Å) Li–N bond lengths. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.49 Å. N3- is bonded to three equivalent Li1+ and four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing NLi3Ca4 pentagonal bipyramids.

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DOE OSTI2020

Materials Data on K(SiO2)2 by Materials Project

K(SiO2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three equivalent O atoms. All K–O bond lengths are 3.18 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.66 Å) and one longer (1.67 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to three equivalent K and two equivalent Si atoms.

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DOE OSTI2020

Materials Data on KNO2 by Materials Project

KNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.96 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom.

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DOE OSTI2020

Materials Data on Nd2ScSi2 by Materials Project

Nd2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.07 Å) and four longer (3.14 Å) Nd–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.95 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Nd3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

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DOE OSTI2020

Materials Data on CeHSe by Materials Project

CeHSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Ce–H bond lengths are 2.31 Å. All Ce–Se bond lengths are 3.04 Å. H1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. Se2- is bonded to six equivalent Ce3+ atoms to form a mixture of face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedral tilt angles are 45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2ScSi2 by Materials Project

Pr2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.11 Å) and four longer (3.17 Å) Pr–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.97 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

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DOE OSTI2020

Materials Data on Sm2ScSi2 by Materials Project

Sm2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.03 Å) and four longer (3.10 Å) Sm–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.93 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Sm3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.46 Å.

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DOE OSTI2020

Materials Data on La2ScSi2 by Materials Project

La2ScSi2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.14 Å) and four longer (3.20 Å) La–Si bond lengths. Sc2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Sc–Si bond lengths are 2.99 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent La3+, two equivalent Sc2+, and one Si4- atom. The Si–Si bond length is 2.46 Å.

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DOE OSTI2020

Materials Data on TcN by Materials Project

TcN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tc3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Tc–N bond lengths are 2.05 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Tc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN by Materials Project

ReN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Re3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Re–N bond lengths are 2.06 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Re3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsN by Materials Project

OsN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Os3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Os–N bond lengths are 2.05 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Os3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ir3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ir–N bond lengths are 2.04 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoN by Materials Project

MoN crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MoN sheets oriented in the (0, 0, 1) direction. Mo3+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. There are a spread of Mo–N bond distances ranging from 2.07–2.12 Å. N3- is bonded in a distorted square co-planar geometry to four equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Pt3O4)4 by Materials Project

Ni(Pt3O4)4 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Pt+2.50+ sites. In the first Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. In the third Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.04 Å) Pt–O bond lengths. In the fourth Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the fifth Pt+2.50+ site, Pt+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.00 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ni–O bond lengths are 2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+2.50+ and one Ni2+ atom to form a mixture of corner and edge-sharing ONiPt3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.50+ atoms.

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DOE OSTI2020

Materials Data on SbTe by Materials Project

SbTe crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two SbTe sheets oriented in the (0, 1, 0) direction. Sb is bonded in a distorted square co-planar geometry to four equivalent Te atoms. All Sb–Te bond lengths are 3.15 Å. Te is bonded in a distorted square co-planar geometry to four equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn2S5 by Materials Project

CaSn2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent S2- atoms. All Ca–S bond lengths are 3.25 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.43 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SCa3Sn tetrahedra. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pb2O7 by Materials Project

Pb2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pb2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.50 Å. Sb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.17 Å) and two longer (2.33 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing OSb2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sb5+ atoms to form a mixture of corner and edge-sharing OSb4 tetrahedra.

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