Materials Data on K2Mg(PSe3)2 by Materials Project

Dataset · Sat May 09 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1188123· OSTI ID:1188123

K2Mg(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.78 Å. Mg2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.76–2.82 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Mg2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mg2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mg2+, and one P4+ atom.

• 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: 1188123
• Report Number(s): mp-11643
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Mg-P-Se
K2Mg(PSe3)2
crystal structure