Materials Data on Ba16S16O59 by Materials Project

Abstract

Ba16S16O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.20 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. In the sixth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.32 Å. In the eighth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.31 Å. In the ninth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. In the tenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.31 Å. In the twelfth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.38 Å. In the thirteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.43 Å. In the fourteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.32 Å. In the fifteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.44 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are sixteen inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.54–1.56 Å. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the thirteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. In the fourteenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) S–O bond length. In the sixteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fiftieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to three Ba and one S atom. In the fifty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom.