Materials Data on Na2B2S5 by Materials Project

Abstract

Na2B2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S+0.40- atoms. There are a spread of Na–S bond distances ranging from 2.86–3.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.84 Å. In the second B site, B is bonded in a trigonal planar geometry to three S+0.40- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom. In the second S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one B atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one B atom. In the fourth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two equivalent Na1+ and two B atoms. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to one B atom.