Materials Data on U3Te5(PbO4)8 by Materials Project
U3Te5(PbO4)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of U–O bond distances ranging from 1.87–2.24 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of U–O bond distances ranging from 1.89–2.24 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.99 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.86 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.07 Å. There are four inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Te–O bond distances ranging from 1.92–2.08 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one TeO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. In the fourth Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Te–O bond distances ranging from 1.88–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pb2+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Te6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te6+ 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:
- 1714925
- Report Number(s):
- mp-1217243
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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