DOI: 10.17188/1674637
title: Materials Data on Rb2Cd2(SO4)3 by Materials Project

description: Rb2Cd2(SO4)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.03 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.48 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.36 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.17–2.71 Å. In the third Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.45 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two equivalent CdO5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of S–O bond distances ranging from 1.46–1.60 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one CdO5 square pyramid. The corner-sharing octahedra tilt angles range from 18–53°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.54 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Cd2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one O2- atom. The O–O bond length is 1.49 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cd2+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one S6+, and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Cd2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cd2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and one S6+ atom.