Materials Data on LiPr2C2N4F3 by Materials Project

Abstract

LiPr2C2N4F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are two shorter (1.98 Å) and one longer (2.02 Å) Li–F bond lengths. Pr3+ is bonded in a 9-coordinate geometry to five N3- and four F1- atoms. There are a spread of Pr–N bond distances ranging from 2.58–2.67 Å. There are a spread of Pr–F bond distances ranging from 2.38–2.59 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Pr3+ atoms.