Materials Data on CoP3H15C3NO12 by Materials Project

Abstract

CoC3P3NH15O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co1+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three PCO3 tetrahedra. There are a spread of Co–O bond distances ranging from 2.06–2.20 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.90 Å. The C–N bond length is 1.42 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.33- site, C+1.33- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.86 Å. The C–N bond length is 1.44 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted corner-sharing CPH2N tetrahedra. The C–P bond length is 1.86 Å. The C–N bond length is 1.44 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C+1.33- and three O2- atoms to form distorted PCO3 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded in a distorted tetrahedral geometry to one C+1.33- and three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the third P5+ site, P5+ is bonded to one C+1.33- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–54°. There is two shorter (1.51 Å) and one longer (1.58 Å) P–O bond length. N3- is bonded in a trigonal planar geometry to three C+1.33- atoms. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the sixth 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 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 O2- atom. The H–O bond length is 0.99 Å. 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 single-bond geometry to one C+1.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms.