DOI: 10.17188/1711263
title: Materials Data on K12V8H12C4S38O13 by Materials Project

description: K12V8C4H12S38O13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to two S and three O atoms. There are one shorter (3.48 Å) and one longer (3.65 Å) K–S bond lengths. There are two shorter (2.67 Å) and one longer (2.77 Å) K–O bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to three S and three O atoms. There are a spread of K–S bond distances ranging from 3.38–3.58 Å. There are a spread of K–O bond distances ranging from 2.68–2.77 Å. In the third K site, K is bonded in a 6-coordinate geometry to two S and four O atoms. There are one shorter (3.31 Å) and one longer (3.48 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.04 Å. In the fourth K site, K is bonded in a 3-coordinate geometry to three S and three O atoms. There are a spread of K–S bond distances ranging from 3.31–3.70 Å. There are two shorter (2.76 Å) and one longer (2.87 Å) K–O bond lengths. In the fifth K site, K is bonded in a 12-coordinate geometry to eleven S atoms. There are a spread of K–S bond distances ranging from 3.22–3.66 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to ten S atoms. There are a spread of K–S bond distances ranging from 3.28–3.61 Å. There are four inequivalent V sites. In the first V site, V is bonded in a distorted single-bond geometry to five S and one O atom. There are a spread of V–S bond distances ranging from 2.35–2.49 Å. The V–O bond length is 1.63 Å. In the second V site, V is bonded in a distorted single-bond geometry to six S and one O atom. There are a spread of V–S bond distances ranging from 2.35–2.95 Å. The V–O bond length is 1.64 Å. In the third V site, V is bonded in a distorted single-bond geometry to six S and one O atom. There are a spread of V–S bond distances ranging from 2.37–2.89 Å. The V–O bond length is 1.66 Å. In the fourth V site, V is bonded in a distorted single-bond geometry to six S and one O atom. There are a spread of V–S bond distances ranging from 2.35–2.89 Å. The V–O bond length is 1.67 Å. There are two inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to three H and one O atom. There is two shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.38 Å. In the second C site, C is bonded in a tetrahedral geometry to three H and one O atom. There is two shorter (1.11 Å) and one longer (1.12 Å) C–H bond length. The C–O bond length is 1.38 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are twenty inequivalent S sites. In the first S site, S is bonded in a 1-coordinate geometry to two K, one V, one S, and one O atom. The S–S bond length is 2.02 Å. The S–O bond length is 2.48 Å. In the second S site, S is bonded in a 4-coordinate geometry to one K, two V, and one S atom. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a 1-coordinate geometry to one V and one S atom. The S–S bond length is 2.06 Å. In the fourth S site, S is bonded in a 1-coordinate geometry to two K, one V, and one S atom. The S–S bond length is 2.06 Å. In the fifth S site, S is bonded in a 4-coordinate geometry to two K, one V, and one S atom. The S–S bond length is 2.08 Å. In the sixth S site, S is bonded in a 1-coordinate geometry to two K, one V, and one S atom. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a 2-coordinate geometry to two V and one S atom. In the eighth S site, S is bonded in a 2-coordinate geometry to two V and one S atom. In the ninth S site, S is bonded in a 1-coordinate geometry to two K, two V, and one S atom. In the tenth S site, S is bonded in a 1-coordinate geometry to two K, two V, and one S atom. In the eleventh S site, S is bonded in a 4-coordinate geometry to two K, one V, and one S atom. In the twelfth S site, S is bonded in a 1-coordinate geometry to three K, one V, and one S atom. In the thirteenth S site, S is bonded in a 1-coordinate geometry to three K, one V, and one S atom. The S–S bond length is 2.07 Å. In the fourteenth S site, S is bonded in a 1-coordinate geometry to three K, one V, and one S atom. The S–S bond length is 2.07 Å. In the fifteenth S site, S is bonded in a 1-coordinate geometry to one K, one V, and one S atom. The S–S bond length is 2.02 Å. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one V and one S atom. The S–S bond length is 2.01 Å. In the seventeenth S site, S is bonded in a 1-coordinate geometry to two K, one V, and one S atom. In the eighteenth S site, S is bonded in a 1-coordinate geometry to two K, one V, and one S atom. In the nineteenth S site, S is bonded in a 4-coordinate geometry to two equivalent K and two equivalent S atoms. In the twentieth S site, S is bonded in a 4-coordinate geometry to two equivalent K and two equivalent S atoms. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one V atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the seventh O site, O is bonded in a 6-coordinate geometry to four K and two equivalent S atoms.