Materials Data on Pr3Si2ClO8 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268132· OSTI ID:1268132

Pr3Si2O8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.46–2.90 Å. The Pr–Cl bond length is 2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.57–2.70 Å. The Pr–Cl bond length is 2.93 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

• 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: 1268132
• Report Number(s): mp-554826
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-O-Pr-Si
Pr3Si2ClO8
crystal structure