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Title: Materials Data on DyP2(HO2)5 by Materials Project

Abstract

(DyP2H5O9)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one DyP2H5O9 framework. In the DyP2H5O9 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.57 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.57 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. Theremore » are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Dy and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Dy and one P atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Dy and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Dy and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226255
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; DyP2(HO2)5; Dy-H-O-P
OSTI Identifier:
1749005
DOI:
https://doi.org/10.17188/1749005

Citation Formats

The Materials Project. Materials Data on DyP2(HO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749005.
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The Materials Project. Materials Data on DyP2(HO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1749005
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The Materials Project. 2020. "Materials Data on DyP2(HO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1749005. https://www.osti.gov/servlets/purl/1749005. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1749005,
title = {Materials Data on DyP2(HO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {(DyP2H5O9)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one DyP2H5O9 framework. In the DyP2H5O9 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.57 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.57 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Dy and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Dy and one P atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Dy and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Dy and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms.},
doi = {10.17188/1749005},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1749005
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