Materials Data on Sr5La3Mn4(WO6)4 by Materials Project

Abstract

Sr5La3Mn4(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five 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 2.48–3.14 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 2.50–3.11 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 2.48–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 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 2.48–3.17 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.93 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. There are four inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the third W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of W–O bond distances ranging from 1.98–2.05 Å. In the fourth W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of W–O bond distances ranging from 1.95–2.05 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom.