Materials Data on LaP5 by Materials Project

Abstract

LaP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of La–P bond distances ranging from 3.03–3.13 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of La–P bond distances ranging from 3.01–3.15 Å. There are six inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form PLaP3 tetrahedra that share corners with four equivalent PLa2P2 tetrahedra and an edgeedge with one PLaP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.18–2.23 Å. In the second P+0.60- site, P+0.60- is bonded in a 4-coordinate geometry to two equivalent La3+ and two P+0.60- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form distorted PLaP3 tetrahedra that share corners with five PLa2P2 tetrahedra and an edgeedge with one PLaP3 tetrahedra. The P–P bond length is 2.23 Å. In the fourth P+0.60- site, P+0.60- is bonded to two equivalent La3+ and two P+0.60- atoms to form distorted PLa2P2 tetrahedra that share corners with eleven PLaP3 tetrahedra and an edgeedge with one PLa2P2 tetrahedra. In the fifth P+0.60- site, P+0.60- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two equivalent P+0.60- atoms. In the sixth P+0.60- site, P+0.60- is bonded to two equivalent La3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PLa2P2 tetrahedra.