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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaFe2S3 by Materials Project

BaFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.64 Å. Fe2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Fe8S15 by Materials Project

Ba6Fe8S15 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.37 Å. Fe+2.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.21–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe+2.25+ atoms. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Fe+2.25+ atoms to form distorted corner-sharing SBa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeS2)2 by Materials Project

BaFe2S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent FeS4 tetrahedra, edges with eight equivalent BaS12 cuboctahedra, edges with eight equivalent FeS4 tetrahedra, and faces with two equivalent BaS12 cuboctahedra. There are four shorter (3.30 Å) and eight longer (3.57 Å) Ba–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent BaS12 cuboctahedra, edges with four equivalent BaS12 cuboctahedra, and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.14 Å. S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Fe4S11 by Materials Project

Ba5Fe4S11 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.62 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.25 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.25 Å. In the third Fe3+ site, Fe3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.24 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to three Ba2+ and two Fe3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeS2)2 by Materials Project

BaFe2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.88 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.14 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.14 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(FeS2)2 by Materials Project

BaFe2S4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.25 Å) and four longer (3.27 Å) Ba–S bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.14 Å) and two longer (2.15 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFeS by Materials Project

BaFeS crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaFeS sheet oriented in the (0, 0, 1) direction. Ba is bonded in a 4-coordinate geometry to four equivalent S atoms. All Ba–S bond lengths are 3.17 Å. Fe is bonded to four equivalent S atoms to form a mixture of corner and edge-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.24 Å. S is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2FeS3 by Materials Project

Ba2FeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.59 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent BaS7 pentagonal bipyramids, a cornercorner with one FeS4 tetrahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with four equivalent FeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.14–3.20 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one BaS7 pentagonal bipyramid, corners with two equivalent FeS4 tetrahedra, and edges with four equivalent BaS7 pentagonal bipyramids. There are three shorter (2.23 Å) and one longer (2.25 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 27–60°. In the second S2- site, S2- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 27–60°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to five Ba2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗