Materials Data on Sr2Pr2Tl2Cu3O10 by Materials Project

Pr2Tl2Sr2Cu3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.61 Å) and eight longer (2.82 Å) Sr–O bond lengths. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.64 Å) Pr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.27 Å) Cu–O bond lengths. 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 1.98 Å. Tl2+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Tl–O bond distances ranging from 2.16–2.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OSr2Pr2Cu2 octahedra that share corners with fourteen OSrTl5 octahedra, edges with three OSr2Pr2Cu2 octahedra, and faces with six OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–67°. In the second O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form distorted OPr4Cu2 octahedra that share corners with fourteen OSr2Pr2Cu2 octahedra, edges with four OSr2Pr2Cu2 octahedra, and faces with four equivalent OPr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to one Sr2+ and five equivalent Tl2+ atoms to form a mixture of edge and corner-sharing OSrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl2+ atom to form distorted OSr4TlCu octahedra that share corners with thirteen OSrTl5 octahedra, edges with eight OSrTl5 octahedra, and faces with four equivalent OSr2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.