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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgP4 by Materials Project

MgP4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six P+0.50- atoms to form MgP6 octahedra that share corners with four equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–P bond distances ranging from 2.63–2.89 Å. There are two inequivalent P+0.50- sites. In the first P+0.50- site, P+0.50- is bonded to two equivalent Mg2+ and two equivalent P+0.50- atoms to form distorted PMg2P2 tetrahedra that share corners with two equivalent MgP6 octahedra and corners with fourteen PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the second P+0.50- site, P+0.50- is bonded to one Mg2+ and three P+0.50- atoms to form PMgP3 tetrahedra that share corners with five equivalent MgP6 octahedra and corners with nine PMg2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–78°. The P–P bond length is 2.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgCdP2 by Materials Project

Li2MgCdP2 is Fluorite-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent CdP4 tetrahedra, and edges with four equivalent MgP4 tetrahedra. All Li–P bond lengths are 2.60 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with two equivalent MgP4 tetrahedra, and edges with four equivalent CdP4 tetrahedra. All Li–P bond lengths are 2.66 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with four equivalent MgP4 tetrahedra, corners with eight equivalent CdP4 tetrahedra, and edges with six LiP4 tetrahedra. All Mg–P bond lengths are 2.60 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with four equivalent CdP4 tetrahedra, corners with eight equivalent MgP4 tetrahedra, and edges with six LiP4 tetrahedra. All Cd–P bond lengths are 2.66 Å. P3- is bonded in a body-centered cubic geometry to four Li1+, two equivalent Mg2+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(MgP)2 by Materials Project

Ba(MgP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent MgP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent MgP4 tetrahedra. All Ba–P bond lengths are 3.30 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent MgP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent MgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are one shorter (2.64 Å) and three longer (2.65 Å) Mg–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGeP2 by Materials Project

MgGeP2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Mg–P bond lengths are 2.55 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent MgP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form corner-sharing PMg2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGeP2 by Materials Project

MgGeP2 is Enargite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with four equivalent MgP4 tetrahedra and corners with eight equivalent GeP4 tetrahedra. All Mg–P bond lengths are 2.51 Å. Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with four equivalent GeP4 tetrahedra and corners with eight equivalent MgP4 tetrahedra. All Ge–P bond lengths are 2.38 Å. P3- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form corner-sharing PMg2Ge2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3P2 by Materials Project

Mg3P2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing MgP4 tetrahedra. All Mg–P bond lengths are 2.61 Å. P3- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgP by Materials Project

KMgP is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are four shorter (3.43 Å) and one longer (3.49 Å) K–P bond lengths. Mg2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing MgP4 tetrahedra. All Mg–P bond lengths are 2.65 Å. P3- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗