DOI: 10.17188/1687421
title: Materials Data on Na4Co12P8H4O37 by Materials Project

description: (NaCo3P2HO9)8O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one water molecule and one NaCo3P2HO9 framework. In the NaCo3P2HO9 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.82 Å. There are six inequivalent Co+2.17+ sites. In the first Co+2.17+ site, Co+2.17+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.39 Å. In the second Co+2.17+ site, Co+2.17+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, corners with two equivalent CoO5 trigonal bipyramids, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 2.02–2.39 Å. In the third Co+2.17+ site, Co+2.17+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 78°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the fourth Co+2.17+ site, Co+2.17+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 78°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the fifth Co+2.17+ site, Co+2.17+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Co–O bond distances ranging from 2.04–2.08 Å. In the sixth Co+2.17+ site, Co+2.17+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Co–O bond distances ranging from 2.04–2.09 Å. There are four 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 CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. 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 a cornercorner with one CoO6 octahedra, corners with two equivalent CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra, corners with two CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra, corners with two CoO4 tetrahedra, and corners with two CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are two 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. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co+2.17+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Co+2.17+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+2.17+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Co+2.17+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Co+2.17+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.17+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.17+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.17+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co+2.17+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co+2.17+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co+2.17+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Co+2.17+, and one P5+ atom.