Materials Data on Pr3SiN3O2 by Materials Project

Abstract

Pr3SiN3O2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to six N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.75–2.87 Å. There are two shorter (2.78 Å) and two longer (2.87 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are two shorter (2.40 Å) and four longer (2.73 Å) Pr–N bond lengths. Both Pr–O bond lengths are 2.57 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. All Pr–N bond lengths are 2.67 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Pr–O bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.41 Å) and two longer (2.73 Å) Pr–N bond lengths. There are a spread of Pr–O bond distances ranging from 2.45–2.74 Å. Si4+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Pr3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Pr3+ and one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded to six Pr3+ atoms to form corner-sharing OPr6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°.