U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsTbP2O7 by Materials Project
Abstract
CsTbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.64 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–48°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Tb3+, andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213302
- 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; CsTbP2O7; Cs-O-P-Tb
- OSTI Identifier:
- 1654864
- DOI:
- https://doi.org/10.17188/1654864
Citation Formats
The Materials Project. Materials Data on CsTbP2O7 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1654864.
The Materials Project. Materials Data on CsTbP2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1654864
The Materials Project. 2019.
"Materials Data on CsTbP2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1654864. https://www.osti.gov/servlets/purl/1654864. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654864,
title = {Materials Data on CsTbP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.64 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–48°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Tb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Tb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Tb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Tb3+, and one P5+ atom.},
doi = {10.17188/1654864},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}