Materials Data on CsU(PO4)2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758232· OSTI ID:1758232

CsU(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CsU(PO4)2 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.95 Å. U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ 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: 1758232
• Report Number(s): mp-1229063
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-O-P-U
CsU(PO4)2
crystal structure