Materials Data on UAg2(WO5)2 by Materials Project
UAg2(WO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two WO6 octahedra, edges with two WO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of U–O bond distances ranging from 1.87–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.26 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, an edgeedge with one WO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three Ag1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent U6+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+, one W6+, and one Ag1+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1285832
- Report Number(s):
- mp-705061
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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