Materials Data on U2Cu2As3O by Materials Project
U2Cu2As3O crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) U–As bond lengths. In the second U+4.50+ site, U+4.50+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All U–As bond lengths are 3.10 Å. All U–O bond lengths are 2.33 Å. Cu1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing CuAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.56 Å) Cu–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent Cu1+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U+4.50+ and four equivalent As3- atoms. All As–As bond lengths are 2.76 Å. O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
- 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:
- 1276448
- Report Number(s):
- mp-572929
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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