Materials Data on Na4ZnP4H16C2(NO8)2 by Materials Project

Abstract

Na4ZnC2P4H16(NO8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one ZnO6 octahedra, corners with two PCO3 tetrahedra, an edgeedge with one NaO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with two PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Na–O bond distances ranging from 2.41–2.70 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 pentagonal pyramid, corners with three PCO3 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.26–2.65 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, corners with six PCO3 tetrahedra, and edges with two equivalent NaO6 pentagonal pyramids. There are a spread of Zn–O bond distances ranging from 2.09–2.24 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+, one N3-, and one H1+ atom. There is one shorter (1.85 Å) and one longer (1.86 Å) C–P bond length. The C–N bond length is 1.48 Å. The C–H bond length is 1.10 Å. There are two 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 a cornercorner with one ZnO6 octahedra, corners with two equivalent NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one PCO3 tetrahedra, a cornercorner with one NH3C tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent ZnO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one PCO3 tetrahedra, a cornercorner with one NH3C tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–54°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 1.04–1.06 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 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 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 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zn2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.