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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La5Cu19P12 by Materials Project

La5Cu19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four equivalent LaP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. There are two shorter (3.00 Å) and four longer (3.08 Å) La–P bond lengths. In the second La3+ site, La3+ is bonded to six equivalent P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. All La–P bond lengths are 2.99 Å. There are five inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.36–2.58 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.48 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded in a distorted single-bond geometry to five P3- atoms. There are one shorter (2.30 Å) and four longer (2.85 Å) Cu–P bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight LaP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.45 Å) Cu–P bond lengths. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.25 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Cu+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+ and seven Cu+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Cu+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Cu2P)2 by Materials Project

La(Cu2P)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six P3- atoms to form LaP6 octahedra that share corners with eight equivalent LaP6 pentagonal pyramids, corners with six equivalent CuP4 tetrahedra, edges with two equivalent LaP6 octahedra, edges with two equivalent LaP6 pentagonal pyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) La–P bond lengths. In the second La2+ site, La2+ is bonded to six P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with four equivalent LaP6 octahedra, corners with four CuP4 tetrahedra, an edgeedge with one LaP6 octahedra, edges with six CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of La–P bond distances ranging from 2.95–3.07 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a water-like geometry to two P3- atoms. Both Cu–P bond lengths are 2.41 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.40 Å) and one longer (2.47 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. Both Cu–P bond lengths are 2.47 Å. In the fourth Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with three CuP4 tetrahedra, edges with two equivalent LaP6 octahedra, edges with three equivalent LaP6 pentagonal pyramids, and edges with two equivalent CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.44–2.50 Å. In the fifth Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with three equivalent LaP6 octahedra, corners with two equivalent LaP6 pentagonal pyramids, corners with three CuP4 tetrahedra, edges with three equivalent LaP6 pentagonal pyramids, and edges with two equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Cu–P bond distances ranging from 2.33–2.61 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Cu–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three La2+ and six Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La2+ and seven Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four La2+ and five Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCu4P3 by Materials Project

LaCu4P3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to nine P3- atoms. There are a spread of La–P bond distances ranging from 3.06–3.36 Å. Cu+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.50+, and one P3- atom. The P–P bond length is 2.27 Å. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to one La3+ and eight equivalent Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗