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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2Cu3(ClO2)2 by Materials Project

Ba2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent ClBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CuClO2 by Materials Project

Ba2CuO2Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Cl bond lengths are 3.37 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent ClBa6 octahedra, corners with seven equivalent OBa3Cu tetrahedra, and edges with three equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl1- is bonded to six equivalent Ba2+ atoms to form ClBa6 octahedra that share corners with six equivalent OBa3Cu tetrahedra, edges with six equivalent ClBa6 octahedra, and edges with six equivalent OBa3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Cu2(ClO2)2 by Materials Project

Ba3Cu2O4Cl2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to eight equivalent O2- and one Cl1- atom. There are four shorter (2.68 Å) and four longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are three shorter (3.20 Å) and two longer (3.59 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.28–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 2.01 Å. The Cu–Cl bond length is 2.63 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.02 Å. O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Cu2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ba2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗