Materials Data on Ca2P6O17 by Materials Project
Ca2P6O17 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.46 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–31°. There is two shorter (1.48 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–31°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.