DOE OSTI2020
K2CeS3O13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.97–3.26 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.34 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.54 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.59 Å. There are six 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 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. 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 1.46–1.51 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 1.46–1.54 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ce, and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Ce, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K, one Ce, and one S atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one K and one Ce atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Ce atom.