U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Th4P6O23 by Materials Project
Abstract
Th4(PO4)4P2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.53 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.25–2.53 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.85 Å. In the fourth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.55 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-757224
- 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; Th4P6O23; O-P-Th
- OSTI Identifier:
- 1290747
- DOI:
- https://doi.org/10.17188/1290747
Citation Formats
The Materials Project. Materials Data on Th4P6O23 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290747.
The Materials Project. Materials Data on Th4P6O23 by Materials Project. United States. doi:https://doi.org/10.17188/1290747
The Materials Project. 2020.
"Materials Data on Th4P6O23 by Materials Project". United States. doi:https://doi.org/10.17188/1290747. https://www.osti.gov/servlets/purl/1290747. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290747,
title = {Materials Data on Th4P6O23 by Materials Project},
author = {The Materials Project},
abstractNote = {Th4(PO4)4P2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.53 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.25–2.53 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.85 Å. In the fourth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.55 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and two equivalent P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom.},
doi = {10.17188/1290747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}