U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La6Zr8F47 by Materials Project
Abstract
La6Zr8F47 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven F1- atoms to form distorted LaF7 pentagonal bipyramids that share corners with five ZrF6 octahedra and corners with two equivalent ZrF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of La–F bond distances ranging from 2.30–2.47 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.36–2.53 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.41–2.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.38–2.47 Å. There are four inequivalent Zr+3.62+ sites. In the first Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-531991
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; La6Zr8F47; F-La-Zr
- OSTI Identifier:
- 1263364
- DOI:
- https://doi.org/10.17188/1263364
Citation Formats
The Materials Project. Materials Data on La6Zr8F47 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1263364.
The Materials Project. Materials Data on La6Zr8F47 by Materials Project. United States. doi:https://doi.org/10.17188/1263364
The Materials Project. 2020.
"Materials Data on La6Zr8F47 by Materials Project". United States. doi:https://doi.org/10.17188/1263364. https://www.osti.gov/servlets/purl/1263364. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1263364,
title = {Materials Data on La6Zr8F47 by Materials Project},
author = {The Materials Project},
abstractNote = {La6Zr8F47 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven F1- atoms to form distorted LaF7 pentagonal bipyramids that share corners with five ZrF6 octahedra and corners with two equivalent ZrF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of La–F bond distances ranging from 2.30–2.47 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.36–2.53 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.41–2.50 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of La–F bond distances ranging from 2.38–2.47 Å. There are four inequivalent Zr+3.62+ sites. In the first Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 pentagonal pyramids that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. In the second Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share a cornercorner with one ZrF6 octahedra and a cornercorner with one LaF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Zr–F bond distances ranging from 2.07–2.23 Å. In the third Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.08 Å. In the fourth Zr+3.62+ site, Zr+3.62+ is bonded to six F1- atoms to form distorted ZrF6 octahedra that share corners with two equivalent LaF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.07 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+3.62+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the thirteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fourteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the fifteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the seventeenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the eighteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the nineteenth F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom. In the twenty-third F1- site, F1- is bonded in a distorted linear geometry to one La3+ and one Zr+3.62+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one La3+ and one Zr+3.62+ atom.},
doi = {10.17188/1263364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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