Materials Data on Ba4NaGe3S10Cl by Materials Project

Abstract

NaBa4Ge3S10Cl crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to three equivalent S2- and two equivalent Cl1- atoms to form NaS3Cl2 trigonal bipyramids that share corners with three equivalent GeS4 tetrahedra and corners with two equivalent NaS3Cl2 trigonal bipyramids. All Na–S bond lengths are 2.84 Å. There are one shorter (3.05 Å) and one longer (3.12 Å) Na–Cl bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven S2- and one Cl1- atom. There are a spread of Ba–S bond distances ranging from 2.95–3.69 Å. The Ba–Cl bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.03–3.29 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and a cornercorner with one NaS3Cl2 trigonal bipyramid. There are a spread of Ge–S bond distances ranging from 2.18–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ atoms to form SBa4 tetrahedra that share corners with three equivalent ClBa3Na2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+, three Ba2+, and one Ge4+ atom. Cl1- is bonded to two equivalent Na1+ and three equivalent Ba2+ atoms to form ClBa3Na2 trigonal bipyramids that share corners with three equivalent SBa4 tetrahedra and corners with two equivalent ClBa3Na2 trigonal bipyramids.