Materials Data on Ba2NdTlCu2O7 by Materials Project

Ba2NdCu2TlO7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.01 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.50 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.54 Å. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.34 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted edge and corner-sharing OBa4TlCu octahedra. The corner-sharing octahedra tilt angles range from 16–20°. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.