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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdSO4 by Materials Project

CdSO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.54 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSO4 by Materials Project

CdSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.27 Å) and four longer (2.37 Å) Cd–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSO4 by Materials Project

CdSO4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four sulfur trioxide molecules and two CdO ribbons oriented in the (0, 0, 1) direction. In each CdO ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 1.98 Å. In the second Cd2+ site, Cd2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cd–O bond lengths are 2.00 Å. O2- is bonded in a bent 150 degrees geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.21 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 trigonal pyramids that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.17–2.22 Å. In the third Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the fourth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 Å. In the fifth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.22 Å. In the sixth Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.23 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 four CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four CdO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CdO4 tetrahedra and a cornercorner with one CdO4 trigonal pyramid. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-first O site, O is bonded in a distorted linear geometry to one Cd and one S atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3S3O20 by Materials Project

(CdSO4)3(O2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of sixteen hydrogen peroxide molecules and one CdSO4 framework. In the CdSO4 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.17 Å) and two longer (2.23 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to four O atoms to form distorted CdO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.19–2.21 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 four equivalent CdO4 tetrahedra. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra. 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 bent 150 degrees geometry to one Cd and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Cd and one S atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one S atom.

36 MATERIALS SCIENCE↗