Materials Data on Ag9P14(OF)28 by Materials Project

Abstract

Ag9P14(OF)28 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ag+1.56+ sites. In the first Ag+1.56+ site, Ag+1.56+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six PO2F2 tetrahedra, edges with two equivalent AgO6 octahedra, and an edgeedge with one AgO5 square pyramid. There are a spread of Ag–O bond distances ranging from 2.39–2.73 Å. In the second Ag+1.56+ site, Ag+1.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.73 Å. In the third Ag+1.56+ site, Ag+1.56+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six PO2F2 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.13–2.80 Å. In the fourth Ag+1.56+ site, Ag+1.56+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six PO2F2 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.23–2.62 Å. In the fifth Ag+1.56+ site, Ag+1.56+ is bonded to five O2- atoms to form distorted AgO5 square pyramids that share corners with five PO2F2 tetrahedra and an edgeedge with one AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.17–2.65 Å. There are seven inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two AgO6 octahedra and a cornercorner with one AgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–60°. Both P–O bond lengths are 1.50 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one AgO6 octahedra and a cornercorner with one AgO5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with three AgO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. Both P–F bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with four AgO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. Both P–F bond lengths are 1.56 Å. In the fifth P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two AgO6 octahedra and a cornercorner with one AgO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the sixth P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one AgO6 octahedra and a cornercorner with one AgO5 square pyramid. The corner-sharing octahedral tilt angles are 40°. There is one shorter (1.49 Å) and one longer (1.52 Å) P–O bond length. Both P–F bond lengths are 1.57 Å. In the seventh P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share corners with two AgO6 octahedra and a cornercorner with one AgO5 square pyramid. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. Both P–F bond lengths are 1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag+1.56+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.56+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.56+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.56+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.56+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag+1.56+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag+1.56+ and one P5+ atom. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.