Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ba-C-Ca-Cu-O”

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 Ba4Ca8Cu11CO20 by Materials Project

(Ba2Ca4(CuO2)5)2CuC crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two copper molecules; two methane molecules; and two Ba2Ca4(CuO2)5 sheets oriented in the (0, 0, 1) direction. In each Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.54 Å) Ca–O bond lengths. There are five inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Cu+1.09+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two Cu+1.09+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+1.09+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4CaCu2CO9 by Materials Project

Ba4CaCu2O6CO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent BaO8 hexagonal bipyramids, edges with two equivalent BaO8 hexagonal bipyramids, faces with three equivalent BaO8 hexagonal bipyramids, and faces with two equivalent CaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.09 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share faces with eight equivalent BaO8 hexagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.23–2.34 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to four equivalent Ba2+ and one C4+ atom.

36 MATERIALS SCIENCE↗