Materials Data on SmP2H16C6NO13 by Materials Project

Abstract

SmC6P2NH14O12H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one SmC6P2NH14O12 sheet oriented in the (1, 0, 0) direction. In the SmC6P2NH14O12 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.51 Å. There are six inequivalent C sites. In the first C site, C is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.83 Å. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.51 Å. Both C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NHC3 tetrahedra. There is two shorter (1.51 Å) and one longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NHC3 tetrahedra. There is two shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. N3- is bonded to three C and one H1+ atom to form distorted NHC3 tetrahedra that share corners with two PCO3 tetrahedra. The N–H bond length is 1.05 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one C atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and one C atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sm3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one C and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.