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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd2SO6 by Materials Project

Cd2SO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, corners with three equivalent SO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with two equivalent CdO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cd–O bond distances ranging from 2.22–2.46 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cd2SO6 by Materials Project

Cd2SO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.58 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.61 Å. In the third Cd site, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.38 Å. In the fourth Cd site, Cd is bonded to seven O atoms to form distorted CdO7 pentagonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.61 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO7 pentagonal bipyramids. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Cd and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cd and one S atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Cd and one S atom.

36 MATERIALS SCIENCE↗