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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaP5 by Materials Project

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.

36 MATERIALS SCIENCE↗
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 LaP by Materials Project

LaP is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing LaP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–P bond lengths are 3.03 Å. P3- is bonded to six equivalent La3+ atoms to form a mixture of corner and edge-sharing PLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaP2 by Materials Project

LaPP crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.96–3.34 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.94–3.24 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.99–3.18 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine P+1.50- atoms. There are a spread of La–P bond distances ranging from 2.99–3.22 Å. There are eight inequivalent P+1.50- sites. In the first P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to five La3+ and one P+1.50- atom. The P–P bond length is 2.20 Å. In the second P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.32 Å. In the third P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.23 Å. In the fourth P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.22 Å. In the fifth P+1.50- site, P+1.50- is bonded to five La3+ and one P+1.50- atom to form a mixture of distorted edge, face, and corner-sharing PLa5P octahedra. The corner-sharing octahedra tilt angles range from 34–54°. The P–P bond length is 2.22 Å. In the sixth P+1.50- site, P+1.50- is bonded in a 6-coordinate geometry to four La3+ and two P+1.50- atoms. The P–P bond length is 2.24 Å. In the seventh P+1.50- site, P+1.50- is bonded to five La3+ and one P+1.50- atom to form a mixture of distorted edge, face, and corner-sharing PLa5P pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–49°. In the eighth P+1.50- site, P+1.50- is bonded to five La3+ and one P+1.50- atom to form a mixture of distorted edge and corner-sharing PLa5P octahedra. The corner-sharing octahedra tilt angles range from 35–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaP3 by Materials Project

LaP3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent P1- atoms to form a mixture of distorted corner and face-sharing LaP12 cuboctahedra. There are six shorter (2.94 Å) and six longer (3.35 Å) La–P bond lengths. P1- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent P1- atoms. Both P–P bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗