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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Sn2S3BrO12 by Materials Project

K3Sn2(SO4)3Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO4)3 framework. In the K3Sn2(SO4)3 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.22 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.29–2.42 Å. In the second Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.34–2.78 Å. There are three inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S+3.33+ site, S+3.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+, one Sn3+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Sn3+, and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sn2S3BrO3 by Materials Project

K3Sn2(SO)3Br crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two hydrobromic acid molecules and one K3Sn2(SO)3 sheet oriented in the (0, 0, 1) direction. In the K3Sn2(SO)3 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.80 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (3.04 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) K–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.58–2.70 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted single-bond geometry to one O2- atom. The Sn–O bond length is 2.20 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.61 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.61 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Sn2+ and one O2- atom. The S–O bond length is 1.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Sn2+, and one S2- atom.

36 MATERIALS SCIENCE↗