Materials Data on Nd2P2H8S4O15 by Materials Project

Abstract

Nd2P2H8S2O15(S)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and two Nd2P2H8S2O15 sheets oriented in the (0, 1, 0) direction. In each Nd2P2H8S2O15 sheet, 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 2.34–2.97 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 2.42–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S+1.50+ sites. In the first S+1.50+ site, S+1.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.62 Å. In the second S+1.50+ site, S+1.50+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.64 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.36 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and one O2- atom. The O–O bond length is 1.39 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one S+1.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one O2- atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S+1.50+ atom.