Materials Data on Cd2S2O9 by Materials Project

Abstract

Cd2S2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cd–O bond distances ranging from 2.34–2.76 Å. In the second Cd site, Cd is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.42 Å. In the third Cd site, Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.54 Å. In the fourth Cd site, Cd is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.40 Å. There are four inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.54 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.55–1.58 Å. In the third S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.59 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one S atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Cd and one S atom. In the third O site, O is bonded in a water-like geometry to one Cd and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to three Cd and one S atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Cd and one S atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Cd and one S atom. In the seventh O site, O is bonded in a water-like geometry to one Cd and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one S atom. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to two Cd and one S atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Cd and one S atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one S atom. In the twelfth O site, O is bonded in a water-like geometry to one Cd and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.37 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.