U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3LuB2(PO7)2 by Materials Project
Abstract
K3LuB2(PO7)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted octahedral geometry to six equivalent O atoms. All K–O bond lengths are 2.77 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. Lu is bonded to six equivalent O atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181370
- 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; K3LuB2(PO7)2; B-K-Lu-O-P
- OSTI Identifier:
- 1663621
- DOI:
- https://doi.org/10.17188/1663621
Citation Formats
The Materials Project. Materials Data on K3LuB2(PO7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663621.
The Materials Project. Materials Data on K3LuB2(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1663621
The Materials Project. 2020.
"Materials Data on K3LuB2(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1663621. https://www.osti.gov/servlets/purl/1663621. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1663621,
title = {Materials Data on K3LuB2(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3LuB2(PO7)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted octahedral geometry to six equivalent O atoms. All K–O bond lengths are 2.77 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. Lu is bonded to six equivalent O atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Lu, and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom.},
doi = {10.17188/1663621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}