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DOE OSTI2020

Materials Data on CsVSO6 by Materials Project

CsVSO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsVSO6 by Materials Project

CsVSO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.60 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsV2S2O by Materials Project

CsV2S2O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.63 Å. V+2.50+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing VS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–S bond lengths are 2.61 Å. Both V–O bond lengths are 2.05 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent V+2.50+ atoms. O2- is bonded in a square co-planar geometry to four equivalent V+2.50+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsV(SO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs4V2S4O3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cs2VS5O by Materials Project

Cs2VS5O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine S+0.40- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.48–4.00 Å. The Cs–O bond length is 3.31 Å. V2+ is bonded in a distorted single-bond geometry to five S+0.40- and one O2- atom. There are a spread of V–S bond distances ranging from 2.33–2.43 Å. The V–O bond length is 1.66 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to one Cs1+ and one V2+ atom. In the second S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fourth S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V2+ atom. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CsVSO6 by Materials Project

36 MATERIALS SCIENCE↗