DOI: 10.17188/1687605
title: Materials Data on Na2CuP4H18N4O15 by Materials Project

description: Na(H2O)3NaCuP4H12(NO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of two Na(H2O)3 ribbons oriented in the (1, 0, 0) direction and one NaCuP4H12(NO3)4 framework. In each Na(H2O)3 ribbon, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.45 Å. There are three inequivalent H1+ sites. In the first 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 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the NaCuP4H12(NO3)4 framework, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent PN2O2 tetrahedra, and a faceface with one CuO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.50–2.68 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four PN2O2 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are four shorter (1.98 Å) and one longer (2.37 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one CuO5 square pyramid, and corners with two equivalent PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two equivalent PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.05 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second 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 third 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 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 O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.