Materials Data on LaCo8P5 by Materials Project

Abstract

LaCo8P5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.09 Å) and four longer (3.16 Å) La–P bond lengths. There are five inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.23 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.25 Å. In the third Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.19–2.51 Å. In the fourth Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.17 Å) and four longer (2.32 Å) Co–P bond lengths. In the fifth Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.33 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent La3+ and six Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.