Materials Data on Ba2As2S5 by Materials Project
Ba2As2S5 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.42 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.45 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.86 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.28 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.29 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.38 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.45 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one As3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two As3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the sixth S2- site, S2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and edge-sharing SBa4As square pyramids. In the seventh S2- site, S2- is bonded to four Ba2+ and one As3+ atom to form a mixture of distorted corner and edge-sharing SBa4As square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one As3+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one As3+ atom.