Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “coordination structure”

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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GdNbO4 by Materials Project

GdNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.47 Å. Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSnRh by Materials Project

RhZrSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are a spread of Zr–Rh bond distances ranging from 2.85–3.01 Å. There are a spread of Zr–Sn bond distances ranging from 3.07–3.25 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.71 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI3 by Materials Project

CsI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.95–4.55 Å. There are three inequivalent I sites. In the first I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two I atoms. There are one shorter (2.90 Å) and one longer (3.02 Å) I–I bond lengths. In the second I site, I is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom. In the third I site, I is bonded in a 3-coordinate geometry to four equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CuO4 by Materials Project

Pr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OPr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO4 by Materials Project

HgSeO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–3.06 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO3 by Materials Project

HgSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.74 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Yb5Ge4 by Materials Project

Li4Yb5Ge4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are two shorter (2.70 Å) and one longer (2.86 Å) Li–Ge bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.09–3.15 Å. In the second Yb site, Yb is bonded in a square co-planar geometry to four equivalent Ge atoms. All Yb–Ge bond lengths are 3.17 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Li and six Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCu3S2 by Materials Project

RbCu3S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.47 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.37 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInRh by Materials Project

HoRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.01 Å) and one longer (3.05 Å) Ho–Rh bond lengths. There are two shorter (3.20 Å) and four longer (3.32 Å) Ho–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Rh–In bond lengths are 2.83 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Rh–In bond lengths are 2.76 Å. In is bonded in a 4-coordinate geometry to six equivalent Ho and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErAu by Materials Project

ErAu is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Er–Au bond distances ranging from 2.96–3.10 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTlPd by Materials Project

DyPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.06 Å) and one longer (3.16 Å) Dy–Pd bond lengths. There are two shorter (3.22 Å) and four longer (3.37 Å) Dy–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.92 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Dy and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTlPd by Materials Project

YPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.07 Å) and one longer (3.17 Å) Y–Pd bond lengths. There are two shorter (3.23 Å) and four longer (3.38 Å) Y–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.84 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Y and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTlPd by Materials Project

YbPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. All Yb–Pd bond lengths are 3.10 Å. There are two shorter (3.27 Å) and four longer (3.39 Å) Yb–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.88 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Yb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(Cu2Sn)4 by Materials Project

Eu3Cu8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Cu and six Sn atoms. There are a spread of Eu–Cu bond distances ranging from 3.22–3.59 Å. There are a spread of Eu–Sn bond distances ranging from 3.30–3.40 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Eu, seven Cu, and three equivalent Sn atoms to form distorted CuEu2Cu7Sn3 cuboctahedra that share corners with four equivalent CuEu2Cu7Sn3 cuboctahedra, corners with five equivalent SnEu4Cu8 cuboctahedra, faces with six equivalent SnEu4Cu8 cuboctahedra, and faces with eight CuEu2Cu7Sn3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.77 Å. There are one shorter (2.70 Å) and two longer (2.75 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form CuCu9Sn3 cuboctahedra that share corners with three equivalent SnEu4Cu8 cuboctahedra, faces with six equivalent SnEu4Cu8 cuboctahedra, and faces with eight CuEu2Cu7Sn3 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. All Cu–Sn bond lengths are 2.74 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six equivalent Eu and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.78 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Eu, four Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.73–2.96 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Eu and eight Cu atoms to form distorted SnEu4Cu8 cuboctahedra that share corners with four equivalent SnEu4Cu8 cuboctahedra, corners with six CuEu2Cu7Sn3 cuboctahedra, faces with eight CuEu2Cu7Sn3 cuboctahedra, and faces with eight equivalent SnEu4Cu8 cuboctahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Eu and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(Zn2Ge)3 by Materials Project

Pr2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.27 Å) and six longer (3.45 Å) Pr–Zn bond lengths. All Pr–Ge bond lengths are 3.17 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Pr and three equivalent Ge atoms. There are one shorter (2.54 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Zn2Ge)3 by Materials Project

Nd2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.26 Å) and six longer (3.44 Å) Nd–Zn bond lengths. All Nd–Ge bond lengths are 3.15 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Nd and three equivalent Ge atoms. There are one shorter (2.53 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Nd and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Zn2Ge)3 by Materials Project

Sm2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.24 Å) and six longer (3.42 Å) Sm–Zn bond lengths. All Sm–Ge bond lengths are 3.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Sm and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a distorted water-like geometry to two equivalent Sm and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pd3Se4 by Materials Project

Cs2Pd3Se4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–4.04 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗