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4 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsFeS2 by Materials Project

CsFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.87 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsFe2S3 by Materials Project

CsFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7(FeS2)4 by Materials Project

Cs7(FeS2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.95 Å. In the fourth Cs1+ site, Cs1+ is bonded to four S2- atoms to form distorted CsS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra, corners with four FeS4 tetrahedra, and an edgeedge with one CsS4 tetrahedra. There are a spread of Cs–S bond distances ranging from 3.48–3.57 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.40 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent CsS4 tetrahedra and edges with three FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.41 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+ and three Fe+2.25+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.25+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs9Fe2S7 by Materials Project

Cs9Fe2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.29–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.63 Å) and three longer (3.68 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–3.84 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cs–S bond lengths are 3.56 Å. In the fifth Cs1+ site, Cs1+ is bonded to six S2- atoms to form distorted CsS6 octahedra that share corners with three equivalent FeS4 tetrahedra. There are three shorter (3.61 Å) and three longer (3.91 Å) Cs–S bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent CsS6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.32 Å) and one longer (2.37 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Fe+2.50+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗