Materials Data on CoPH3O5 by Materials Project

Abstract

Co6P6H16O29H2O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one Co6P6H16O29 framework. In the Co6P6H16O29 framework, there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share a cornercorner with one PO6 octahedra, corners with two PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and a cornercorner with one PO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–O bond distances ranging from 1.67–2.08 Å. In the second Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with three PO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and an edgeedge with one PO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.21 Å. In the third Co2+ site, Co2+ is bonded in a see-saw-like geometry to one H1+ and three O2- atoms. The Co–H bond length is 1.47 Å. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fourth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Co–H bond length is 1.48 Å. There are a spread of Co–O bond distances ranging from 1.96–2.47 Å. In the fifth Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.29 Å. In the sixth Co2+ site, Co2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Co–H bond length is 1.97 Å. There are a spread of Co–O bond distances ranging from 2.02–2.55 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to six O2- atoms to form PO6 octahedra that share a cornercorner with one CoO5 trigonal bipyramid and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.68–1.96 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the third P5+ site, P5+ is bonded to five O2- atoms to form PO5 trigonal bipyramids that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.59–1.72 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are sixteen 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 0.98 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to one Co2+ and one H1+ atom. The H–H bond length is 0.78 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Co2+ atom. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 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. In the tenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.48 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one Co2+ atom. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Co2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Co2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a water-like geometry to one Co2+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Co2+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom.