Materials Data on BaP2 by Materials Project

Abstract

BaP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight P1- atoms. There are a spread of Ba–P bond distances ranging from 3.28–3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six P1- atoms to form BaP6 octahedra that share corners with four equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 30–82°. There are four shorter (3.28 Å) and two longer (3.31 Å) Ba–P bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded in a 6-coordinate geometry to four Ba2+ and two P1- atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 5-coordinate geometry to three Ba2+ and two P1- atoms. The P–P bond length is 2.22 Å. In the third P1- site, P1- is bonded to four Ba2+ and two P1- atoms to form distorted PBa4P2 octahedra that share corners with two equivalent BaP6 octahedra and corners with seven equivalent PBa4P2 octahedra. The corner-sharing octahedra tilt angles range from 0–104°.