Materials Data on Pr2SbO5F by Materials Project
Pr2SbO5F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.53 Å. There are one shorter (2.46 Å) and one longer (2.72 Å) Pr–F bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.53 Å. There are one shorter (2.47 Å) and one longer (2.64 Å) Pr–F bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.78 Å. There are one shorter (2.47 Å) and one longer (2.74 Å) Pr–F bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.69 Å. There are one shorter (2.46 Å) and one longer (2.76 Å) Pr–F bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form edge-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Sb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.