Materials Data on KPSe6 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1193275· OSTI ID:1193275

KPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one KPSe6 sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.80 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se1- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Se–Se bond lengths. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom. In the fifth Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Se1- atoms. The Se–Se bond length is 2.37 Å. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- 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: 1193275
• Report Number(s): mp-18625
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-P-Se
KPSe6
crystal structure