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Title: Materials Data on UZn4P2(H2O5)3 by Materials Project

Abstract

UZn4P2(H2O5)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.57 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with three equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra, a cornercorner with one UO7 pentagonalmore » bipyramid, and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded to three Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the sixth O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Publication Date:
Other Number(s):
mp-1198868
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; UZn4P2(H2O5)3; H-O-P-U-Zn
OSTI Identifier:
1734031
DOI:
10.17188/1734031

Citation Formats

The Materials Project. Materials Data on UZn4P2(H2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734031.
The Materials Project. Materials Data on UZn4P2(H2O5)3 by Materials Project. United States. doi:10.17188/1734031.
The Materials Project. 2020. "Materials Data on UZn4P2(H2O5)3 by Materials Project". United States. doi:10.17188/1734031. https://www.osti.gov/servlets/purl/1734031. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1734031,
title = {Materials Data on UZn4P2(H2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {UZn4P2(H2O5)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of U–O bond distances ranging from 1.83–2.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid, corners with four equivalent PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.03–2.57 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with three equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.51 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, one Zn2+, and one H1+ atom. In the fifth O2- site, O2- is bonded to three Zn2+ and one H1+ atom to form distorted corner-sharing OZn3H tetrahedra. In the sixth O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1734031},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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