Materials Data on Ga3Pb5F19 by Materials Project
Ga3Pb5F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six F1- atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ga–F bond distances ranging from 1.90–1.99 Å. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ga–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.96 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Ga3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and two equivalent Pb2+ atoms.
- 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:
- 1269180
- Report Number(s):
- mp-556117
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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