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Title: Materials Data on CsUP2(HO4)2 by Materials Project

Abstract

CsUP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.20 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two PHO3 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, an edgeedge with one UO7 pentagonal bipyramid, edges with two PHO3 tetrahedra, and a faceface with one UO7 pentagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.26–3.55 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.46 Å. In the second U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners withmore » two equivalent CsO8 hexagonal bipyramids, corners with five PHO3 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and corners with three UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Cs1+ and one P5+ atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom.« less

Publication Date:
Other Number(s):
mp-1199474
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; CsUP2(HO4)2; Cs-H-O-P-U
OSTI Identifier:
1682672
DOI:
https://doi.org/10.17188/1682672

Citation Formats

The Materials Project. Materials Data on CsUP2(HO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1682672.
The Materials Project. Materials Data on CsUP2(HO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1682672
The Materials Project. 2020. "Materials Data on CsUP2(HO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1682672. https://www.osti.gov/servlets/purl/1682672. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1682672,
title = {Materials Data on CsUP2(HO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsUP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.20 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two PHO3 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, an edgeedge with one UO7 pentagonal bipyramid, edges with two PHO3 tetrahedra, and a faceface with one UO7 pentagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.26–3.55 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.46 Å. In the second U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with five PHO3 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and corners with three UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Cs1+ and one P5+ atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom.},
doi = {10.17188/1682672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}