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Title: Materials Data on Na4CuP6H22(N3O11)2 by Materials Project

Abstract

Na4CuP6H22(N3O10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one Na4CuP6H22(N3O10)2 framework. In the Na4CuP6H22(N3O10)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.36 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two PN2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four PN2O2 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range frommore » 55–57°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.69 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. Both P–N bond lengths are 1.68 Å. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ 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 single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1180606
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; Na4CuP6H22(N3O11)2; Cu-H-N-Na-O-P
OSTI Identifier:
1752848
DOI:
https://doi.org/10.17188/1752848

Citation Formats

The Materials Project. Materials Data on Na4CuP6H22(N3O11)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752848.
The Materials Project. Materials Data on Na4CuP6H22(N3O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752848
The Materials Project. 2020. "Materials Data on Na4CuP6H22(N3O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752848. https://www.osti.gov/servlets/purl/1752848. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1752848,
title = {Materials Data on Na4CuP6H22(N3O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4CuP6H22(N3O10)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one Na4CuP6H22(N3O10)2 framework. In the Na4CuP6H22(N3O10)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.36 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two PN2O2 tetrahedra, an edgeedge with one NaO6 octahedra, and a faceface with one CuO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four PN2O2 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.69 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the third P5+ site, P5+ is bonded to two N+2.33- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. Both P–N bond lengths are 1.68 Å. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ 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 single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.},
doi = {10.17188/1752848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}