Materials Data on U2Cu(PO10)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685522· OSTI ID:1685522

(UPO6)2CuO4(O2)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one 1,2,3,4-tetraoxacyclobutane molecule; one CuO4 cluster; and one UPO6 sheet oriented in the (0, 0, 1) direction. In the CuO4 cluster, Cu is bonded in a 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 the UPO6 sheet, there are two inequivalent U sites. In the first U site, 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 1.82–2.25 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.81 Å) and four longer (2.25 Å) U–O bond lengths. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six 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 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. In the fourth O site, O is bonded in a bent 150 degrees geometry to one U and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U 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: 1685522
• Report Number(s): mp-1217227
• Country of Publication: United States
• Language: English

Related Subjects

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