Materials Data on La2C2S2O15 by Materials Project

Abstract

La2C2S2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the second La site, La is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.42–2.87 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the second C site, C is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. 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 1.48–1.51 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two La and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two La and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.98 Å. In the sixth O site, O is bonded in a single-bond geometry to one La atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one S atom. In the tenth O site, O is bonded in a single-bond geometry to one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one La and one S atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent La and one S atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one La and one S atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one La and one S atom.