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Title: Materials Data on ThUP4H4(CO8)2 by Materials Project

Abstract

UThP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.64 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles aremore » 15°. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1200542
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ThUP4H4(CO8)2; C-H-O-P-Th-U
OSTI Identifier:
1705422
DOI:
https://doi.org/10.17188/1705422

Citation Formats

The Materials Project. Materials Data on ThUP4H4(CO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705422.
The Materials Project. Materials Data on ThUP4H4(CO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705422
The Materials Project. 2020. "Materials Data on ThUP4H4(CO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705422. https://www.osti.gov/servlets/purl/1705422. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705422,
title = {Materials Data on ThUP4H4(CO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {UThP4H4(CO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four PCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.32 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.32–2.64 Å. C is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to one C and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one UO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom.},
doi = {10.17188/1705422},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}