Materials Data on Nd2S3O16 by Materials Project

Nd2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.61 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.61 Å. There are three 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 1.44–1.53 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 1.47–1.53 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 1.47–1.50 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a single-bond geometry to one Nd atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Nd atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Nd and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one S atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Nd atom.