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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Cu3(IO2)2 by Materials Project

Sr2Cu3(O2I)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to one Cu2+, four equivalent O2-, and four equivalent I1- atoms. The Sr–Cu bond length is 2.61 Å. All Sr–O bond lengths are 3.19 Å. All Sr–I bond lengths are 3.34 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 2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent Sr2+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.84 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and three Cu2+ atoms. I1- is bonded to four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing ISr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu3(SO)2 by Materials Project

Sr2Cu3(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.17 Å. All Sr–O bond lengths are 2.59 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded in a square co-planar geometry to two equivalent S2- and four equivalent O2- atoms. Both Cu–S bond lengths are 3.21 Å. All Cu–O bond lengths are 1.97 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.41 Å. S2- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Cu+1.33+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Cu+1.33+ atoms to form a mixture of face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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 Sr2Cu3(BrO2)2 by Materials Project

Sr2Cu3O4Br2 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 Br1- atoms. All Sr–O bond lengths are 2.65 Å. All Sr–Br 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 1.95 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 1.95 Å. O2- is bonded to two equivalent Sr2+ and three Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with eight equivalent BrSr4 tetrahedra, corners with three equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr2Cu3 trigonal bipyramids. Br1- is bonded to four equivalent Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with four equivalent BrSr4 tetrahedra, corners with sixteen equivalent OSr2Cu3 trigonal bipyramids, and edges with four equivalent BrSr4 tetrahedra.

36 MATERIALS SCIENCE↗