Materials Data on U2Cu(PO10)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1711267· OSTI ID:1711267

(UPO6)2CuO4(O2)2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; two CuO4 clusters; and two UPO6 sheets oriented in the (0, 0, 1) direction. In each CuO4 cluster, Cu is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.77 Å. O is bonded in a single-bond geometry to one Cu atom. In each UPO6 sheet, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.26 Å. P is bonded to four equivalent O atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All P–O bond lengths are 1.55 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one P 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: 1711267
• Report Number(s): mp-1201383
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-P-U
U2Cu(PO10)2
crystal structure