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

Materials Data on Tb3CuSnSe7 by Materials Project

Tb3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.86–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.36 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.55 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Tb3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSnPt by Materials Project

ScPtSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are a spread of Sc–Pt bond distances ranging from 2.87–3.05 Å. There are a spread of Sc–Sn bond distances ranging from 3.10–3.27 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.75 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3CuSnSe7 by Materials Project

Nd3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.57 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.53 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTaO4 by Materials Project

NdTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.88 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent Nd3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing ONd3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZrO3 by Materials Project

K2ZrO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.04 Å. Zr4+ is bonded to five O2- atoms to form distorted edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHo3Te5 by Materials Project

CsHo3Te5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.08 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ho–Te bond distances ranging from 3.02–3.17 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ho–Te bond distances ranging from 3.03–3.18 Å. In the third Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ho–Te bond distances ranging from 3.04–3.12 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ho3+ atoms to form TeHo5 square pyramids that share a cornercorner with one TeCsHo4 trigonal bipyramid, edges with two equivalent TeHo5 square pyramids, and edges with two equivalent TeCsHo4 trigonal bipyramids. In the second Te2- site, Te2- is bonded to one Cs1+ and four Ho3+ atoms to form distorted TeCsHo4 trigonal bipyramids that share a cornercorner with one TeHo5 square pyramid, corners with two equivalent TeCsHo4 trigonal bipyramids, edges with two equivalent TeHo5 square pyramids, and edges with two equivalent TeCsHo4 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ni3Se4 by Materials Project

Rb2Ni3Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.80 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.34 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.35 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoVO4 by Materials Project

HoVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.44 Å) Ho–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyVO4 by Materials Project

DyVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Dy–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbVO4 by Materials Project

YbVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.52 Å) Yb–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdVO4 by Materials Project

NdVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Nd–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMoO4 by Materials Project

SrMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.62 Å) and four longer (2.65 Å) Sr–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.80 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErVO4 by Materials Project

ErVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.38 Å) Er–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaVTeO5 by Materials Project

NaVTeO5 crystallizes in the monoclinic P2_1/c 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 2.42–2.86 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.85 Å. Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one V5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPr(WO4)2 by Materials Project

LiPr(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErVO4 by Materials Project

ErVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Er–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuVO4 by Materials Project

LuVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.25 Å) and four longer (2.42 Å) Lu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmVO4 by Materials Project

TmVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.28 Å) and four longer (2.43 Å) Tm–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and one V5+ atom.

36 MATERIALS SCIENCE↗