Materials Data on Zr3U7O20 by Materials Project
U7Zr3O20 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. In the second U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.36 Å. In the third U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.35 Å. In the fourth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.37 Å. In the fifth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.31–2.38 Å. In the sixth U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.38 Å. In the seventh U4+ site, U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.30–2.35 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.29 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.33 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.30 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the third O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent U4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the sixth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the seventh O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the eighth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the ninth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U4+ atoms to form OU4 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the eleventh O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the twelfth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr2U2 tetrahedra. In the thirteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the fourteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OU4 tetrahedra and edges with six OZrU3 tetrahedra. In the seventeenth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the eighteenth O2- site, O2- is bonded to two U4+ and two equivalent Zr4+ atoms to form OZr2U2 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twentieth O2- site, O2- is bonded to three U4+ and one Zr4+ atom to form OZrU3 tetrahedra that share corners with sixteen OZr2U2 tetrahedra and edges with six OZrU3 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:
- 1296487
- Report Number(s):
- mp-766007
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on ZrU4O10 by Materials Project
Materials Data on ZrU9O20 by Materials Project