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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2MnS3 by Materials Project

Ba2MnS3 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 to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with three equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent MnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with seven BaS7 pentagonal bipyramids, edges with seven BaS7 pentagonal bipyramids, edges with four equivalent MnS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.29 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent MnS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.38–2.50 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Mn2+ atom. In the third S2- site, S2- is bonded to five Ba2+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing SBa5Mn octahedra. The corner-sharing octahedral tilt angles are 22°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnS2 by Materials Project

BaMnS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, edges with four equivalent BaS7 pentagonal bipyramids, edges with five equivalent MnS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.39 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with four equivalent MnS4 tetrahedra, and edges with five equivalent BaS7 pentagonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.40–2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Mn2+ atoms to form distorted SBa4Mn2 octahedra that share corners with four equivalent SBa4Mn2 octahedra, corners with eight equivalent SBa3Mn2 square pyramids, edges with two equivalent SBa4Mn2 octahedra, edges with four equivalent SBa3Mn2 square pyramids, and faces with two equivalent SBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the second S2- site, S2- is bonded to three equivalent Ba2+ and two equivalent Mn2+ atoms to form distorted SBa3Mn2 square pyramids that share corners with eight equivalent SBa4Mn2 octahedra, edges with four equivalent SBa4Mn2 octahedra, and edges with four equivalent SBa3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 29–67°.

36 MATERIALS SCIENCE↗