DOI: 10.17188/1698666
title: Materials Data on Sr2La6FeCu7O20 by Materials Project

description: Sr2La6FeCu7O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.96 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.67 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.89 Å. In the third La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.98 Å. In the sixth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. There are seven inequivalent Cu+2.14+ sites. In the first Cu+2.14+ site, Cu+2.14+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.14+ site, Cu+2.14+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.99 Å. In the third Cu+2.14+ site, Cu+2.14+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Cu–O bond distances ranging from 1.88–2.33 Å. In the fourth Cu+2.14+ site, Cu+2.14+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Cu–O bond distances ranging from 1.88–2.32 Å. In the fifth Cu+2.14+ site, Cu+2.14+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Cu–O bond distances ranging from 1.87–2.29 Å. In the sixth Cu+2.14+ site, Cu+2.14+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Cu–O bond distances ranging from 1.87–2.30 Å. In the seventh Cu+2.14+ site, Cu+2.14+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.14+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Cu+2.14+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with seven OLa4Cu2 octahedra, edges with two equivalent OSr2La2Cu2 octahedra, and faces with four OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–71°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Fe3+, and one Cu+2.14+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.14+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two Cu+2.14+ atoms to form distorted OSr2La2Cu2 octahedra that share corners with seven OSrLa3Cu2 octahedra, edges with two equivalent OSr2La2Cu2 octahedra, and faces with two equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–72°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, one Fe3+, and one Cu+2.14+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded to one Sr2+, three La3+, and two equivalent Cu+2.14+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with ten OLa4Cu2 octahedra, edges with two OSrLa3Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the ninth O2- site, O2- is bonded to one Sr2+, three La3+, and two equivalent Cu+2.14+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with ten OSr2La2Cu2 octahedra, edges with two OSrLa3Cu2 octahedra, and faces with two equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. In the tenth O2- site, O2- is bonded to one Sr2+, three La3+, and two equivalent Cu+2.14+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with twelve OLa4Cu2 octahedra and edges with four OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–57°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two equivalent Cu+2.14+ atoms. In the twelfth O2- site, O2- is bonded to one Sr2+, three La3+, and two equivalent Cu+2.14+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with ten OSr2La2Cu2 octahedra, edges with two OSrLa3Cu2 octahedra, and faces with two equivalent OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–73°. In the thirteenth O2- site, O2- is bonded to one Sr2+, three La3+, and two equivalent Cu+2.14+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with four OSrLa3Cu2 octahedra, edges with four OSrLa3Cu2 octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fourteenth O2- site, O2- is bonded to one Sr2+, three La3+, and two equivalent Cu+2.14+ atoms to form distorted OSrLa3Cu2 octahedra that share corners with ten OLa4Cu2 octahedra, edges with two OSrLa3Cu2 octahedra, and faces with two equivalent OSr2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–72°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.14+ atoms to form distorted OLa4Cu2 octahedra that share corners with seven OSr2La2Cu2 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with two equivalent OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–73°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Fe3+, and one Cu+2.14+ atom. In the seventeenth O2- site, O2- is bonded to four La3+ and two Cu+2.14+ atoms to form distorted OLa4Cu2 octahedra that share corners with seven OSr2La2Cu2 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–72°. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two Cu+2.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two Cu+2.14+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Fe3+, and one Cu+2.14+ atom.