Materials Data on Pr2Se2O by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1187465· OSTI ID:1187465

Pr2Se2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to six Se2- and one O2- atom. There are a spread of Pr–Se bond distances ranging from 2.96–3.15 Å. The Pr–O bond length is 2.40 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to three Se2- and three equivalent O2- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.17 Å. There are one shorter (2.41 Å) and two longer (2.44 Å) Pr–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra.

• 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: 1187465
• Report Number(s): mp-10925
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Pr-Se
Pr2Se2O
crystal structure