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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Cu(ClO)2 by Materials Project

Sr2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.07 Å) and one longer (3.39 Å) Sr–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.93 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3(ClO2)2 by Materials Project

Sr2Cu3O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Sr–O bond lengths are 2.64 Å. All Sr–Cl bond lengths are 3.10 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 1.95 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 1.94 Å. O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Cu3 trigonal bipyramids. Cl1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CuClO2 by Materials Project

Sr2CuO2Cl crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.42 Å) and one longer (2.43 Å) Sr–O bond lengths. There are a spread of Sr–Cl bond distances ranging from 3.15–3.19 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 Sr2+ and one Cu1+ atom to form OSr3Cu tetrahedra that share corners with three equivalent ClSr6 octahedra, corners with seven equivalent OSr3Cu tetrahedra, and edges with three equivalent ClSr6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. Cl1- is bonded to six equivalent Sr2+ atoms to form distorted ClSr6 octahedra that share corners with six equivalent OSr3Cu tetrahedra, edges with six equivalent ClSr6 octahedra, and edges with six equivalent OSr3Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu(ClO)2 by Materials Project

Sr2CuO2Cl2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing SrCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.47 Å. Both Sr–Cl bond lengths are 3.06 Å. Cu2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Cu–Cl bond lengths are 2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Sr2+ and two equivalent Cu2+ atoms. Both Cl–Sr bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Cu3ClO6 by Materials Project

Sr4Cu3O6Cl crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- and two equivalent Cl1- atoms to form a mixture of corner and face-sharing SrCl2O6 hexagonal bipyramids. All Sr–O bond lengths are 2.72 Å. Both Sr–Cl bond lengths are 3.34 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗