Materials Data on Co3Ag2P3HO12 by Materials Project
Co3Ag2P3HO12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Co–O bond distances ranging from 2.05–2.15 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Co–O bond distances ranging from 2.08–2.20 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Co–O bond distances ranging from 2.06–2.27 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.71 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.51 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Ag1+, and one P5+ 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 3-coordinate geometry to one Co2+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Co2+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Co2+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Co2+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Co2+, one Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Co2+, one Ag1+, and one P5+ atom.