Materials Data on Ba2InAgS4 by Materials Project

Abstract

Ba2AgInS4 crystallizes in the monoclinic P2_1/c 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 four equivalent BaS7 pentagonal bipyramids, a cornercorner with one InS4 tetrahedra, corners with two equivalent AgS5 trigonal bipyramids, edges with four BaS7 pentagonal bipyramids, edges with three equivalent InS4 tetrahedra, edges with three equivalent AgS5 trigonal bipyramids, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.18–3.35 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent BaS7 pentagonal bipyramids, corners with three equivalent InS4 tetrahedra, a cornercorner with one AgS5 trigonal bipyramid, edges with four BaS7 pentagonal bipyramids, edges with two equivalent InS4 tetrahedra, edges with four equivalent AgS5 trigonal bipyramids, and faces with two equivalent BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.37 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three BaS7 pentagonal bipyramids, corners with five equivalent InS4 tetrahedra, edges with seven BaS7 pentagonal bipyramids, and an edgeedge with one AgS5 trigonal bipyramid. There are a spread of Ag–S bond distances ranging from 2.55–3.39 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four BaS7 pentagonal bipyramids, corners with five equivalent AgS5 trigonal bipyramids, and edges with five BaS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.45–2.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ba2+, one Ag1+, and one In3+ atom to form distorted SBa3InAg square pyramids that share corners with eight SBa4InAg octahedra, edges with four SBa4InAg octahedra, and an edgeedge with one SBa3InAg square pyramid. The corner-sharing octahedra tilt angles range from 21–59°. In the second S2- site, S2- is bonded to four Ba2+, one Ag1+, and one In3+ atom to form distorted SBa4InAg octahedra that share corners with four equivalent SBa4InAg octahedra, corners with four equivalent SBa3InAg square pyramids, edges with two equivalent SBa4InAg octahedra, edges with two equivalent SBa3InAg square pyramids, and faces with two equivalent SBa4InAg octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the third S2- site, S2- is bonded to four Ba2+, one Ag1+, and one In3+ atom to form SBa4InAg octahedra that share corners with four equivalent SBa4InAg octahedra, corners with four equivalent SBa3InAg square pyramids, edges with two equivalent SBa4InAg octahedra, edges with two equivalent SBa3InAg square pyramids, and faces with two equivalent SBa4InAg octahedra. The corner-sharing octahedra tilt angles range from 57–60°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Ag1+, and one In3+ atom.