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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sc6NiTe2 by Materials Project

Sc6NiTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Te atoms. Both Sc–Ni bond lengths are 2.63 Å. Both Sc–Te bond lengths are 3.03 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four equivalent Te atoms. The Sc–Ni bond length is 3.05 Å. All Sc–Te bond lengths are 3.04 Å. Ni is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2O3 by Materials Project

Nd2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Nd–O bond lengths are 2.41 Å. O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAlGe by Materials Project

PrAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Al and six equivalent Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.29 Å) Pr–Al bond lengths. All Pr–Ge bond lengths are 3.28 Å. In the second Pr site, Pr is bonded to six Al and six equivalent Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.29 Å) Pr–Al bond lengths. All Pr–Ge bond lengths are 3.28 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. Both Al–Pr bond lengths are 3.27 Å. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. All Al–Pr bond lengths are 3.29 Å. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. There are two shorter (3.27 Å) and four longer (3.29 Å) Al–Pr bond lengths. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to six Pr and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(SiRu)2 by Materials Project

LuRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.19 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.37 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Lu3+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTiGe by Materials Project

SmTiGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.03 Å) and one longer (3.29 Å) Sm–Ge bond lengths. Ti is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ti–Ge bond lengths are 2.78 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Sm and four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTiGe by Materials Project

YTiGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (2.98 Å) and one longer (3.15 Å) Y–Ge bond lengths. Ti is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Ti–Ge bond lengths are 2.78 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiPt by Materials Project

HfPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Si atoms. There are a spread of Hf–Pt bond distances ranging from 2.98–3.11 Å. There are three shorter (2.75 Å) and two longer (2.85 Å) Hf–Si bond lengths. Pt is bonded in a 12-coordinate geometry to six equivalent Hf and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.48–2.58 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiPd by Materials Project

HfPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Pd and five equivalent Si atoms. There are a spread of Hf–Pd bond distances ranging from 2.99–3.14 Å. There are a spread of Hf–Si bond distances ranging from 2.74–2.83 Å. Pd is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Pd, and four equivalent Si atoms. Both Pd–Pd bond lengths are 2.87 Å. There are a spread of Pd–Si bond distances ranging from 2.49–2.59 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSn2 by Materials Project

NbSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Nb is bonded in a 10-coordinate geometry to two equivalent Nb and eight Sn atoms. Both Nb–Nb bond lengths are 2.87 Å. There are a spread of Nb–Sn bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Nb atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCo4B by Materials Project

YCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Y–Co bond lengths are 2.90 Å. All Y–B bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.90 Å) and twelve longer (3.19 Å) Y–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. All Co–Co bond lengths are 2.44 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Y, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaF2 by Materials Project

CaF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.33–2.84 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to five equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBPt2 by Materials Project

CePt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of corner, edge, and face-sharing CeB4Pt8 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.13 Å) Ce–Pt bond lengths. All Ce–B bond lengths are 3.05 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent Ce3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.12 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSiPt by Materials Project

NbPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form distorted NbSi5 trigonal bipyramids that share corners with eight equivalent PtSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent PtSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.67–2.81 Å. Pt2+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent PtSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent PtSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Pt–Si bond distances ranging from 2.42–2.53 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3N2 by Materials Project

Ca3N2 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing CaN4 trigonal pyramids. There are two shorter (2.42 Å) and two longer (2.54 Å) Ca–N bond lengths. N3- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted edge, corner, and face-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSiRh by Materials Project

NbRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Nb–Rh bond distances ranging from 2.93–3.01 Å. There are three shorter (2.70 Å) and two longer (2.75 Å) Nb–Si bond lengths. Rh is bonded in a 4-coordinate geometry to six equivalent Nb and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.47 Å. Si is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPF6 by Materials Project

NaPF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent PF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.31 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All P–F bond lengths are 1.64 Å. F1- is bonded in a linear geometry to one Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEr(SO4)2 by Materials Project

NaEr(SO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. Er3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.25–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Er3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Er3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAg3Se2 by Materials Project

RbAg3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to seven Se2- atoms to form a mixture of distorted face and edge-sharing RbSe7 pentagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.55–3.76 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–3.21 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.70 Å) and one longer (2.76 Å) Ag–Se bond lengths. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.78 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Rb1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Ag1+ atoms.

36 MATERIALS SCIENCE↗