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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaP7 by Materials Project

LaP7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten P+0.43- atoms. There are a spread of La–P bond distances ranging from 3.08–3.25 Å. There are seven inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with ten PLaP3 tetrahedra and corners with two equivalent PLa2P2 trigonal pyramids. There are two shorter (2.23 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with twelve PLaP3 tetrahedra and corners with two equivalent PLa2P2 trigonal pyramids. There are two shorter (2.20 Å) and one longer (2.22 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with nine PLaP3 tetrahedra, corners with three equivalent PLa2P2 trigonal pyramids, and an edgeedge with one PLa2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.20 Å) P–P bond lengths. In the fourth P+0.43- site, P+0.43- is bonded to two equivalent La3+ and two P+0.43- atoms to form PLa2P2 trigonal pyramids that share corners with sixteen PLaP3 tetrahedra, corners with two equivalent PLa2P2 trigonal pyramids, and edges with two PLa2P2 tetrahedra. The P–P bond length is 2.18 Å. In the fifth P+0.43- site, P+0.43- is bonded to two equivalent La3+ and two P+0.43- atoms to form PLa2P2 tetrahedra that share corners with fifteen PLaP3 tetrahedra, corners with three equivalent PLa2P2 trigonal pyramids, an edgeedge with one PLa2P2 tetrahedra, and an edgeedge with one PLa2P2 trigonal pyramid. In the sixth P+0.43- site, P+0.43- is bonded to one La3+ and three P+0.43- atoms to form PLaP3 tetrahedra that share corners with eleven PLaP3 tetrahedra and corners with three equivalent PLa2P2 trigonal pyramids. The P–P bond length is 2.21 Å. In the seventh P+0.43- site, P+0.43- is bonded to two equivalent La3+ and two P+0.43- atoms to form PLa2P2 tetrahedra that share corners with fifteen PLaP3 tetrahedra, corners with three equivalent PLa2P2 trigonal pyramids, an edgeedge with one PLaP3 tetrahedra, and an edgeedge with one PLa2P2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCo5P3 by Materials Project

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.

36 MATERIALS SCIENCE↗