DOI: 10.17188/1665441
title: Materials Data on Sr4La6Mn5In5O30 by Materials Project

description: Sr4La6Mn5In5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.52–2.86 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 2.51–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.24 Å. In the fourth 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 2.42–3.05 Å. In the fifth 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 2.48–2.96 Å. In the sixth 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 2.52–2.83 Å. In the seventh 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 2.51–2.89 Å. In the eighth 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 2.51–2.81 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.83 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.87 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.87 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.03 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.00 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.88 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.92 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.90 Å. There are ten inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two InO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Mn–O bond distances ranging from 1.91–2.09 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Mn–O bond distances ranging from 1.96–1.98 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two InO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Mn–O bond distances ranging from 2.04–2.09 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the sixth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the seventh Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one InO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Mn–O bond distances ranging from 1.92–2.08 Å. In the eighth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the ninth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.95–2.04 Å. In the tenth Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are ten inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of In–O bond distances ranging from 2.09–2.31 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of In–O bond distances ranging from 2.11–2.21 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two InO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of In–O bond distances ranging from 2.08–2.24 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of In–O bond distances ranging from 2.17–2.20 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two InO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of In–O bond distances ranging from 2.10–2.24 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five InO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are a spread of In–O bond distances ranging from 2.12–2.21 Å. In the seventh In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. In the eighth In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. In the ninth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of In–O bond distances ranging from 2.18–2.21 Å. In the tenth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of In–O bond distances ranging from 2.10–2.35 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded to two La3+, one Mn+3.80+, and one In3+ atom to form distorted corner-sharing OLa2MnIn tetrahedra. In the fifth O2- site, O2- is bonded to two La3+, one Mn+3.80+, and one In3+ atom to form distorted corner-sharing OLa2MnIn tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.80+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two In3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two In3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.80+, and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.80+, and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.80+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two In3+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Mn+3.80+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.80+, and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Mn+3.80+, and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Mn+3.80+, and one In3+