Materials Data on Ca2La3Cu4AgO12 by Materials Project

Abstract

Ca2La3AgCu4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.64 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.51 Å) Ca–O bond lengths. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.75 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.74 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.75 Å. Ag3+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with four equivalent AgO5 square pyramids and corners with five CuO5 square pyramids. There are one shorter (2.26 Å) and four longer (2.71 Å) Ag–O bond lengths. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.40 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one AgO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.91 Å) and one longer (2.14 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent AgO5 square pyramids and corners with four equivalent CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.19 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with two equivalent AgO5 square pyramids and corners with four equivalent CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.19 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Cu2+ atom to form distorted OLa5Cu octahedra that share corners with twelve OCa2La2Cu2 octahedra, edges with eight OLa4CuAg octahedra, and faces with four equivalent OCa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. In the second O2- site, O2- is bonded to four La3+, one Ag3+, and one Cu2+ atom to form distorted OLa4CuAg octahedra that share corners with twelve OCa2La2Cu2 octahedra, edges with eight OLa5Cu octahedra, and faces with four equivalent OCa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the third O2- site, O2- is bonded to three La3+, two equivalent Ag3+, and one Cu2+ atom to form distorted OLa3CuAg2 octahedra that share corners with eight OCa2La2Cu2 octahedra and edges with eight OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 12–46°. In the fourth O2- site, O2- is bonded to three La3+, two equivalent Ag3+, and one Cu2+ atom to form distorted OLa3CuAg2 octahedra that share corners with eight OCa2La2Cu2 octahedra and edges with eight OLa5Cu octahedra. The corner-sharing octahedra tilt angles range from 12–46°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+, two La3+, and two Cu2+ atoms to form distorted OCa2La2Cu2 octahedra that share corners with eight OLa5Cu octahedra, edges with two equivalent OCa2La2Cu2 octahedra, and faces with six OLa4CuAg octahedra. The corner-sharing octahedra tilt angles range from 1–55°.