U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Lu4Hf3O12 by Materials Project
Abstract
Lu4Hf3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.52 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.64 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.61 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.61 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.50 Å. In the third Hf4+ site, Hf4+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-676653
- 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; Lu4Hf3O12; Hf-Lu-O
- OSTI Identifier:
- 1283128
- DOI:
- https://doi.org/10.17188/1283128
Citation Formats
The Materials Project. Materials Data on Lu4Hf3O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283128.
The Materials Project. Materials Data on Lu4Hf3O12 by Materials Project. United States. doi:https://doi.org/10.17188/1283128
The Materials Project. 2020.
"Materials Data on Lu4Hf3O12 by Materials Project". United States. doi:https://doi.org/10.17188/1283128. https://www.osti.gov/servlets/purl/1283128. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1283128,
title = {Materials Data on Lu4Hf3O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu4Hf3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.52 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.64 Å. In the third Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.61 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.61 Å. There are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.11 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.50 Å. In the third Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+ and two Hf4+ atoms. In the fifth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form distorted OLu2Hf2 tetrahedra that share corners with six OLu3Hf tetrahedra and edges with three OLu2Hf2 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the seventh O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLu3Hf tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Hf4+ atom. In the ninth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OLu3Hf tetrahedra. In the tenth O2- site, O2- is bonded to two Lu3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Hf2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to three Lu3+ and one Hf4+ atom to form OLu3Hf tetrahedra that share corners with six OLu2Hf2 tetrahedra and edges with three OLu3Hf tetrahedra.},
doi = {10.17188/1283128},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}