Materials Data on Sr4Mn2CuO9 by Materials Project

Abstract

Sr4Mn2CuO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.78 Å. In the fourth 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 2.47–2.89 Å. In the fifth 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 2.44–3.06 Å. In the sixth 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 2.47–3.00 Å. In the seventh 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 2.47–2.97 Å. In the eighth 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 2.42–3.03 Å. In the ninth 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 2.47–2.78 Å. In the tenth 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 2.60–3.01 Å. In the eleventh 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 2.60–3.11 Å. In the twelfth 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 2.58–3.03 Å. There are six inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–1.99 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.84–2.07 Å. In the fourth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.06 Å. In the fifth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.07 Å. In the sixth Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form face-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.03 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the thirteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn+4.50+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Mn+4.50+ atoms to form a mixture of distorted corner and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.50+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn+4.50+, and one Cu1+ atom.