Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Al-Ca-O-Zn”

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.

2 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3Al4ZnO10 by Materials Project

Ca3Al4ZnO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.40–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.32–2.58 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.09 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two CaO6 octahedra, corners with five AlO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 71–86°. There are a spread of Zn–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with three AlO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–83°. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Zn2+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Zn2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+, one Zn2+, and one Al3+ atom to form distorted corner-sharing OCa2AlZn tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14Al12Zn4O35 by Materials Project

Ca14Zn4Al12O35 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, corners with two equivalent ZnO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.32 Å) and three longer (2.43 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CaO6 pentagonal pyramids, corners with six AlO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and a faceface with one AlO6 octahedra. There are three shorter (2.35 Å) and three longer (2.42 Å) Ca–O bond lengths. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids, corners with three equivalent ZnO4 tetrahedra, and corners with three equivalent AlO4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.12 Å) Zn–O bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent CaO7 pentagonal bipyramids. All Al–O bond lengths are 1.78 Å. In the second Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CaO7 pentagonal bipyramids and faces with four equivalent CaO6 pentagonal pyramids. All Al–O bond lengths are 1.95 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids, corners with four AlO4 tetrahedra, and edges with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids, corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.83 Å) Al–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two Ca, one Zn, and one Al atom to form distorted OCa2AlZn tetrahedra that share corners with two equivalent OCa5Al octahedra, corners with seven OCa2AlZn tetrahedra, corners with two equivalent OCa3Al2 trigonal bipyramids, corners with four equivalent OCa2Al2 trigonal pyramids, and an edgeedge with one OCa5Al octahedra. The corner-sharing octahedra tilt angles range from 34–70°. In the second O site, O is bonded to two Ca and two Al atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two equivalent OCa5Al octahedra, corners with four equivalent OCa2AlZn tetrahedra, a cornercorner with one OCa3Al2 trigonal bipyramid, corners with six equivalent OCa2Al2 trigonal pyramids, an edgeedge with one OCa5Al octahedra, and an edgeedge with one OCa3Al2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–62°. In the third O site, O is bonded to four equivalent Zn atoms to form corner-sharing OZn4 tetrahedra. In the fourth O site, O is bonded to five Ca and one Al atom to form OCa5Al octahedra that share a cornercorner with one OCa5Al octahedra, corners with four equivalent OCa2AlZn tetrahedra, corners with two equivalent OCa3Al2 trigonal bipyramids, corners with four equivalent OCa2Al2 trigonal pyramids, edges with two equivalent OCa2AlZn tetrahedra, edges with two equivalent OCa2Al2 trigonal pyramids, and faces with four equivalent OCa5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to three equivalent Ca and two Al atoms to form distorted OCa3Al2 trigonal bipyramids that share corners with three equivalent OCa5Al octahedra, corners with six equivalent OCa2AlZn tetrahedra, corners with three equivalent OCa2Al2 trigonal pyramids, edges with three equivalent OCa3Al2 trigonal bipyramids, and edges with three equivalent OCa2Al2 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°.

36 MATERIALS SCIENCE↗