Materials Data on MgP4 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1207516· OSTI ID:1207516

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1207516
• Report Number(s): mp-384
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-P
MgP4
crystal structure