DOE OSTI2020
LaCo5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La3+ is bonded to seven P3- atoms to form distorted LaP7 hexagonal pyramids that share corners with four equivalent LaP7 hexagonal pyramids, corners with fourteen CoP4 tetrahedra, edges with twelve CoP4 tetrahedra, and faces with two equivalent LaP7 hexagonal pyramids. There are a spread of La–P bond distances ranging from 3.08–3.19 Å. There are three inequivalent Co+1.20+ sites. In the first Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent LaP7 hexagonal pyramids, corners with ten CoP4 tetrahedra, edges with three equivalent LaP7 hexagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.18–2.30 Å. In the second Co+1.20+ site, Co+1.20+ is bonded to four P3- atoms to form distorted CoP4 tetrahedra that share corners with three equivalent LaP7 hexagonal pyramids, corners with nine CoP4 tetrahedra, edges with three equivalent LaP7 hexagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.15–2.37 Å. In the third Co+1.20+ site, Co+1.20+ is bonded in a distorted square co-planar geometry to four equivalent P3- atoms. All Co–P bond lengths are 2.30 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent La3+ and six Co+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Co+1.20+ atoms.