Materials Data on Nd2S4N2O17 by Materials Project
Nd2S4O17N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonia molecules and one Nd2S4O17 framework. In the Nd2S4O17 framework, there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.70 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.56 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom.