Materials Data on Sr3LaCu2HgBiO10 by Materials Project

Sr3LaCu2HgBiO10 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.69 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.70 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.71 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one HgO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (1.88 Å) and two longer (2.34 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one HgO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Cu–O bond distances ranging from 1.88–2.45 Å. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with two CuO6 octahedra, corners with four equivalent HgO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Hg–O bond distances ranging from 2.13–2.65 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two CuO6 octahedra, corners with four equivalent BiO6 octahedra, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Hg2+ atom to form distorted OSr4CuHg octahedra that share corners with fourteen OSr4CuHg octahedra, edges with eight OSr4CuBi octahedra, and faces with four equivalent OSr3LaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with fourteen OSr4CuBi octahedra, edges with eight OSr4CuHg octahedra, and faces with four equivalent OSr3LaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, one Cu2+, and one Bi5+ atom to form distorted OSr2La2CuBi octahedra that share corners with fourteen OSr4CuHg octahedra, edges with eight OSr2La2CuHg octahedra, and faces with four equivalent OSr3LaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, one Cu2+, and one Hg2+ atom to form distorted OSr2La2CuHg octahedra that share corners with fourteen OSr4CuHg octahedra, edges with eight OSr2La2CuBi octahedra, and faces with four equivalent OSr3LaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fifth O2- site, O2- is bonded to one Sr2+, one La3+, two equivalent Hg2+, and two equivalent Bi5+ atoms to form OSrLaHg2Bi2 octahedra that share corners with twelve OSrLaHg2Bi2 octahedra and edges with twelve OSr4CuHg octahedra. The corner-sharing octahedra tilt angles range from 4–47°. In the sixth O2- site, O2- is bonded to two Sr2+, two equivalent Hg2+, and two equivalent Bi5+ atoms to form OSr2Hg2Bi2 octahedra that share corners with twelve OSr2Hg2Bi2 octahedra and edges with twelve OSr4CuHg octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the seventh O2- site, O2- is bonded to three Sr2+, one La3+, and two Cu2+ atoms to form distorted OSr3LaCu2 octahedra that share corners with fourteen OSr4CuHg octahedra, edges with two equivalent OSr3LaCu2 octahedra, and faces with eight OSr4CuHg octahedra. The corner-sharing octahedra tilt angles range from 6–54°.