U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Lu(PO3)3 by Materials Project
Abstract
Lu(PO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.14–2.23 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. In the third Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.21 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-557585
- 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; Lu(PO3)3; Lu-O-P
- OSTI Identifier:
- 1269909
- DOI:
- https://doi.org/10.17188/1269909
Citation Formats
The Materials Project. Materials Data on Lu(PO3)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269909.
The Materials Project. Materials Data on Lu(PO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1269909
The Materials Project. 2020.
"Materials Data on Lu(PO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1269909. https://www.osti.gov/servlets/purl/1269909. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269909,
title = {Materials Data on Lu(PO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Lu(PO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.14–2.23 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. In the third Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.21 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–29°. There is two shorter (1.49 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–19°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1269909},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}