Materials Data on U2CuP2(HO)24 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285523· OSTI ID:1285523

U2CuP2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuP2(HO2)8 framework. In the U2CuP2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.32 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.59 Å) Cu–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ 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: 1285523
• Report Number(s): mp-699498
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-H-O-P-U
U2CuP2(HO)24
crystal structure