Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “space group”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaYb(PS3)2 by Materials Project

NaYbP2S6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.91–3.03 Å. Yb3+ is bonded to seven S2- atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.87–2.98 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.95–1.97 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded to one Na1+, two equivalent Yb3+, and one P4+ atom to form distorted edge-sharing SNaYb2P tetrahedra. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Yb3+, and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrB12 by Materials Project

ZrB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Zr–B bond lengths are 2.75 Å. B is bonded in a 7-coordinate geometry to two equivalent Zr and five equivalent B atoms. There is one shorter (1.69 Å) and four longer (1.78 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Ir by Materials Project

IrTe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ir–Te bond lengths are 2.70 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent Ir4+ and one Te2- atom. The Te–Te bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Ir by Materials Project

IrTe2 is Hydrophilite-like structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.66 Å) and four longer (2.69 Å) Ir–Te bond lengths. Te2- is bonded in a distorted trigonal planar geometry to three equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiAsSe by Materials Project

NiAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent As1- and three equivalent Se2- atoms to form NiAs3Se3 octahedra that share corners with twelve equivalent NiAs3Se3 octahedra, corners with three equivalent SeNi3As tetrahedra, and corners with three equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedra tilt angles range from 63–64°. All Ni–As bond lengths are 2.42 Å. All Ni–Se bond lengths are 2.46 Å. As1- is bonded to three equivalent Ni3+ and one Se2- atom to form AsNi3Se trigonal pyramids that share corners with three equivalent NiAs3Se3 octahedra, corners with nine equivalent SeNi3As tetrahedra, and corners with six equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As–Se bond length is 2.49 Å. Se2- is bonded to three equivalent Ni3+ and one As1- atom to form SeNi3As tetrahedra that share corners with three equivalent NiAs3Se3 octahedra, corners with six equivalent SeNi3As tetrahedra, and corners with nine equivalent AsNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSbSe by Materials Project

NiSbSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent Sb1- and three equivalent Se2- atoms to form NiSb3Se3 octahedra that share corners with twelve equivalent NiSb3Se3 octahedra, corners with three equivalent SbNi3Se trigonal pyramids, and corners with three equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Ni–Sb bond lengths are 2.58 Å. All Ni–Se bond lengths are 2.49 Å. Sb1- is bonded to three equivalent Ni3+ and one Se2- atom to form distorted SbNi3Se trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SbNi3Se trigonal pyramids, and corners with nine equivalent SeNi3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Se bond length is 2.71 Å. Se2- is bonded to three equivalent Ni3+ and one Sb1- atom to form distorted SeNi3Sb trigonal pyramids that share corners with three equivalent NiSb3Se3 octahedra, corners with six equivalent SeNi3Sb trigonal pyramids, and corners with nine equivalent SbNi3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPdS by Materials Project

PdAsS crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent As2- and three equivalent S2- atoms to form PdAs3S3 octahedra that share corners with twelve equivalent PdAs3S3 octahedra, corners with three equivalent AsPd3S tetrahedra, and corners with three equivalent SAsPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. All Pd–As bond lengths are 2.53 Å. All Pd–S bond lengths are 2.54 Å. As2- is bonded to three equivalent Pd4+ and one S2- atom to form distorted AsPd3S tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent AsPd3S tetrahedra, and corners with nine equivalent SAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The As–S bond length is 2.29 Å. S2- is bonded to three equivalent Pd4+ and one As2- atom to form SAsPd3 tetrahedra that share corners with three equivalent PdAs3S3 octahedra, corners with six equivalent SAsPd3 tetrahedra, and corners with nine equivalent AsPd3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPdSe by Materials Project

PdAsSe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent As2- and three equivalent Se2- atoms to form PdAs3Se3 octahedra that share corners with twelve equivalent PdAs3Se3 octahedra, corners with three equivalent AsPd3Se tetrahedra, and corners with three equivalent SeAsPd3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Pd–As bond lengths are 2.55 Å. All Pd–Se bond lengths are 2.63 Å. As2- is bonded to three equivalent Pd4+ and one Se2- atom to form distorted AsPd3Se tetrahedra that share corners with three equivalent PdAs3Se3 octahedra, corners with six equivalent AsPd3Se tetrahedra, and corners with nine equivalent SeAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The As–Se bond length is 2.47 Å. Se2- is bonded to three equivalent Pd4+ and one As2- atom to form SeAsPd3 tetrahedra that share corners with three equivalent PdAs3Se3 octahedra, corners with six equivalent SeAsPd3 tetrahedra, and corners with nine equivalent AsPd3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UOs2 by Materials Project

UOs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U4+ is bonded in a 12-coordinate geometry to twelve equivalent Os2- atoms. All U–Os bond lengths are 3.12 Å. Os2- is bonded to six equivalent U4+ and six equivalent Os2- atoms to form a mixture of face, edge, and corner-sharing OsU6Os6 cuboctahedra. All Os–Os bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTePd by Materials Project

PdSbTe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd4+ is bonded to three equivalent Sb2- and three equivalent Te2- atoms to form PdSb3Te3 octahedra that share corners with twelve equivalent PdSb3Te3 octahedra, corners with three equivalent SbTePd3 trigonal pyramids, and corners with three equivalent TeSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pd–Sb bond lengths are 2.73 Å. All Pd–Te bond lengths are 2.78 Å. Sb2- is bonded to three equivalent Pd4+ and one Te2- atom to form SbTePd3 trigonal pyramids that share corners with three equivalent PdSb3Te3 octahedra, corners with six equivalent SbTePd3 trigonal pyramids, and corners with nine equivalent TeSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Te bond length is 2.91 Å. Te2- is bonded to three equivalent Pd4+ and one Sb2- atom to form TeSbPd3 trigonal pyramids that share corners with three equivalent PdSb3Te3 octahedra, corners with six equivalent TeSbPd3 trigonal pyramids, and corners with nine equivalent SbTePd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(BC)2 by Materials Project

LaB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La2+ is bonded in a body-centered cubic geometry to eight equivalent C4- atoms. All La–C bond lengths are 2.84 Å. B3+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C4- is bonded in a 3-coordinate geometry to four equivalent La2+ and three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BC)2 by Materials Project

PrB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.81 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.54 Å) and two longer (1.62 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Pr4+ and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(BC)2 by Materials Project

TbB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Tb–C bond lengths are 2.70 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Tb4+ and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(BC)2 by Materials Project

ErB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Er–B bond lengths are 2.72 Å. All Er–C bond lengths are 2.66 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Er and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Er and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(BC)2 by Materials Project

Tm(BC)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Tm–B bond lengths are 2.71 Å. All Tm–C bond lengths are 2.65 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Tm and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Tm and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(BC)2 by Materials Project

Lu(BC)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Lu–B bond lengths are 2.69 Å. All Lu–C bond lengths are 2.63 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Lu and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.59 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Lu and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaC by Materials Project

TaC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta4+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. C4- is bonded to six equivalent Ta4+ atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNi2B2C by Materials Project

CeNi2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Ce–C bond lengths are 2.57 Å. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CCe4B2 octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to four equivalent Ce4+ and two equivalent B3- atoms to form distorted CCe4B2 octahedra that share corners with four equivalent CCe4B2 octahedra, corners with eight equivalent NiB4 tetrahedra, and edges with four equivalent CCe4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗