DOI: 10.17188/1665678
title: Materials Data on Sr3Pr7Cr9NiO30 by Materials Project

description: Sr3Pr7Cr9NiO30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.85 Å. In the third 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 2.47–3.08 Å. In the fourth 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 2.49–3.06 Å. In the fifth 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 2.49–3.06 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are fourteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.70 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.71 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.72 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.80 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.81 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.80 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.83 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.80 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.76 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.77 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.76 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.79 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.79 Å. There are eighteen inequivalent Cr+3.44+ sites. In the first Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the second Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Cr–O bond distances ranging from 1.94–1.99 Å. In the third Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Cr–O bond distances ranging from 1.94–1.99 Å. In the fourth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.93–1.99 Å. In the fifth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the sixth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the seventh Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the eighth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the ninth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the tenth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the eleventh Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the twelfth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the thirteenth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the fourteenth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the fifteenth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the sixteenth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two NiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the seventeenth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the eighteenth Cr+3.44+ site, Cr+3.44+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Ni–O bond distances ranging from 2.06–2.08 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ni–O bond distances ranging from 2.06–2.08 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Cr+3.44+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Cr+3.44+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Cr+3.44+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Cr+3.44+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, one Cr+3.44+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, one Cr+3.44+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, and two Cr+3.44+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, one Cr+3.44+, and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr3+, one Cr+3.44+, and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr3+, and two Cr+3.44+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent