DOI: 10.17188/1287825
title: Materials Data on Na4Co3P4(H3O4)6 by Materials Project

description: Na4Co3P4(H3O4)6 crystallizes in the monoclinic P2_1/c 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 octahedra that share a cornercorner with one NaO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Na–O bond distances ranging from 2.40–2.53 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 octahedra, corners with two equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, and edges with two equivalent NaO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with two equivalent NaO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–81°. There are a spread of Co–O bond distances ranging from 2.02–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CoO6 octahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are nine 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 (1.58 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 0.99 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth 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 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Co2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one P5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co2+, and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co2+, and two H1+ atoms.