Materials Data on Rb5Fe3(SO5)6 by Materials Project

Abstract

Rb5Fe3(SO5)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.60 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.35 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.42 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.49 Å. In the fifth Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.52 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.86–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. There are six inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two Rb and one Fe atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Rb and one Fe atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Rb and one Fe atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to three Rb atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Rb atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one S atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Rb and one S atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb, one Fe, and one S atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the twentieth O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one S atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one S atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to two Rb and one S atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one S atom. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one S atom. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Fe, and one S atom.