DOI: 10.17188/1705186
title: Materials Data on Sr3LaCu2HgBiO10 by Materials Project

description: Sr3LaCu2HgBiO10 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P1 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 2.57–2.85 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 2.64–2.77 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 2.60–2.90 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.72 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 BiO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Cu–O bond distances ranging from 1.91–2.39 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one BiO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. Hg2+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.04–3.00 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two CuO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–O bond distances ranging from 2.16–2.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu2+, and one Hg2+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Cu2+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with four OSr4CuBi octahedra, edges with two equivalent OSr2La2Cu2 octahedra, and faces with five OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the third O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with eight OSr2La2Cu2 octahedra, edges with two equivalent OSr4CuBi octahedra, and faces with four OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four OSr2La2Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with five OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 2–52°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one La3+, one Hg2+, and two equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Cu2+ atoms to form distorted OSr3LaCu2 octahedra that share corners with six OSr4CuBi octahedra, edges with two equivalent OSr3LaCu2 octahedra, and faces with four OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–53°. In the seventh O2- site, O2- is bonded to three Sr2+, one La3+, and two equivalent Cu2+ atoms to form distorted OSr3LaCu2 octahedra that share corners with two equivalent OSr3LaCu2 octahedra, edges with two equivalent OSr3LaCu2 octahedra, and faces with six OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and two equivalent Bi5+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Cu2+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Cu2+, and one Hg2+ atom.