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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2HgS3 by Materials Project

Ba2HgS3 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 HgS4 tetrahedra, edges with eleven BaS7 pentagonal bipyramids, and edges with three equivalent HgS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.14–3.46 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 HgS4 tetrahedra, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.25–3.38 Å. Hg2+ is bonded to four S2- atoms to form HgS4 tetrahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent HgS4 tetrahedra, and edges with seven BaS7 pentagonal bipyramids. There are a spread of Hg–S bond distances ranging from 2.58–2.63 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 21–57°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Hg2+ atoms. In the third S2- site, S2- is bonded to five Ba2+ and one Hg2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Hg octahedra. The corner-sharing octahedra tilt angles range from 52–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHgS2 by Materials Project

BaHgS2 crystallizes in the orthorhombic Pmc2_1 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 a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.22–3.39 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.26–3.36 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are two shorter (2.38 Å) and three longer (3.33 Å) Hg–S bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–3.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Hg2+ atoms. In the second S2- site, S2- is bonded to two Ba2+ and four Hg2+ atoms to form distorted SBa2Hg4 octahedra that share corners with four equivalent SBa4Hg2 octahedra and edges with four SBa2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Hg2+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Hg2+ atoms to form distorted SBa4Hg2 octahedra that share corners with eight SBa2Hg4 octahedra, edges with four SBa2Hg4 octahedra, and faces with two equivalent SBa4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 42–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2HgS5 by Materials Project

Ba2HgS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. Hg2+ is bonded in a distorted linear geometry to four S+1.20- atoms. There are a spread of Hg–S bond distances ranging from 2.37–3.30 Å. There are four inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent S+1.20- atoms. Both S–S bond lengths are 2.09 Å. In the second S+1.20- site, S+1.20- is bonded to four equivalent Ba2+ and one Hg2+ atom to form distorted corner-sharing SBa4Hg trigonal bipyramids. In the third S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Hg2+, and one S+1.20- atom.

36 MATERIALS SCIENCE↗