DOI: 10.17188/1739185
title: Materials Data on NiP4H18C2N2O15 by Materials Project

description: NiC2P4H12(NO6)2(H2O)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six water molecules and one NiC2P4H12(NO6)2 sheet oriented in the (0, 0, 1) direction. In the NiC2P4H12(NO6)2 sheet, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PCO3 tetrahedra. There are four shorter (2.08 Å) and two longer (2.16 Å) Ni–O bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a distorted tetrahedral geometry to two P5+, one N3-, and one H1+ atom. Both C–P bond lengths are 1.85 Å. The C–N bond length is 1.49 Å. The C–H bond length is 1.10 Å. In the second C2- site, C2- is bonded in a distorted tetrahedral geometry to two P5+, one N3-, and one H1+ atom. There is one shorter (1.83 Å) and one longer (1.86 Å) C–P bond length. The C–N bond length is 1.50 Å. The C–H bond length is 1.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PCO3 tetrahedra, and a cornercorner with one NH3C tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PCO3 tetrahedra, and a cornercorner with one NH3C tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one PCO3 tetrahedra, and a cornercorner with one NH3C tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one PCO3 tetrahedra, and a cornercorner with one NH3C tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.52 Å) and one longer (1.63 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share corners with two PCO3 tetrahedra. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one C2- and three H1+ atoms to form distorted NH3C tetrahedra that share corners with two PCO3 tetrahedra. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 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 distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fourth 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 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 N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.67 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom.