Materials Data on Pr3(ZnAs3)2 by Materials Project

Abstract

Pr3Zn2As6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.97–3.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 3.05–3.82 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.96–3.53 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to five As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.57–3.20 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.50 Å. There are six inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a 6-coordinate geometry to four Pr3+ and two Zn2+ atoms. In the second As+2.17- site, As+2.17- is bonded in a 2-coordinate geometry to six Pr3+, three equivalent Zn2+, and one As+2.17- atom. The As–As bond length is 2.50 Å. In the third As+2.17- site, As+2.17- is bonded in a 5-coordinate geometry to four Pr3+ and one As+2.17- atom. In the fourth As+2.17- site, As+2.17- is bonded in a 7-coordinate geometry to four Pr3+ and three As+2.17- atoms. There are one shorter (2.49 Å) and two longer (3.05 Å) As–As bond lengths. In the fifth As+2.17- site, As+2.17- is bonded in a 1-coordinate geometry to four Pr3+, one Zn2+, and one As+2.17- atom. In the sixth As+2.17- site, As+2.17- is bonded in a 3-coordinate geometry to two Pr3+, two Zn2+, and two equivalent As+2.17- atoms.