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Title: Materials Data on U2(P2O7)3 by Materials Project

Abstract

U2(P2O7)3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two U2(P2O7)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.10–2.34 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are six 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 UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.72 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded in a trigonal planar geometrymore » to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.56 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.86 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.69 Å. In the sixth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. The O–O bond length is 1.43 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. The O–O bond length is 1.45 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622122
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; U2(P2O7)3; O-P-U
OSTI Identifier:
1278097
DOI:
10.17188/1278097

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on U2(P2O7)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278097.
Persson, Kristin, & Project, Materials. Materials Data on U2(P2O7)3 by Materials Project. United States. doi:10.17188/1278097.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on U2(P2O7)3 by Materials Project". United States. doi:10.17188/1278097. https://www.osti.gov/servlets/purl/1278097. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1278097,
title = {Materials Data on U2(P2O7)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {U2(P2O7)3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two U2(P2O7)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.10–2.34 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are six 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 UO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.49–1.72 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.46–1.56 Å. In the fourth P5+ site, P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.86 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.69 Å. In the sixth P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.51 Å) P–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. The O–O bond length is 1.43 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. The O–O bond length is 1.45 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom.},
doi = {10.17188/1278097},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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