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Title: Materials Data on CuP2H7C2NO6 by Materials Project

Abstract

CuC2P2NH7O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to one N3- and four O2- atoms to form CuNO4 square pyramids that share corners with two CPH2N tetrahedra, corners with four PCO3 tetrahedra, and an edgeedge with one CuNO4 square pyramid. The Cu–N bond length is 2.03 Å. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted CPH2N tetrahedra that share a cornercorner with one CuNO4 square pyramid and a cornercorner with one CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted CPH2N tetrahedra that share a cornercorner with one CuNO4 square pyramid and a cornercorner with one CPH2N tetrahedra. The C–P bond length is 1.83 Å. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+more » site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent CuNO4 square pyramids and a cornercorner with one NCuHC2 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two equivalent CuNO4 square pyramids and a cornercorner with one NCuHC2 tetrahedra. There is one shorter (1.51 Å) and two longer (1.56 Å) P–O bond length. N3- is bonded to one Cu2+, two C2-, and one H1+ atom to form distorted NCuHC2 tetrahedra that share corners with two PCO3 tetrahedra. The N–H bond length is 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199239
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; CuP2H7C2NO6; C-Cu-H-N-O-P
OSTI Identifier:
1732764
DOI:
https://doi.org/10.17188/1732764

Citation Formats

The Materials Project. Materials Data on CuP2H7C2NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732764.
The Materials Project. Materials Data on CuP2H7C2NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1732764
The Materials Project. 2020. "Materials Data on CuP2H7C2NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1732764. https://www.osti.gov/servlets/purl/1732764. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1732764,
title = {Materials Data on CuP2H7C2NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2P2NH7O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to one N3- and four O2- atoms to form CuNO4 square pyramids that share corners with two CPH2N tetrahedra, corners with four PCO3 tetrahedra, and an edgeedge with one CuNO4 square pyramid. The Cu–N bond length is 2.03 Å. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted CPH2N tetrahedra that share a cornercorner with one CuNO4 square pyramid and a cornercorner with one CPH2N tetrahedra. The C–P bond length is 1.84 Å. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded to one P5+, one N3-, and two H1+ atoms to form distorted CPH2N tetrahedra that share a cornercorner with one CuNO4 square pyramid and a cornercorner with one CPH2N tetrahedra. The C–P bond length is 1.83 Å. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent CuNO4 square pyramids and a cornercorner with one NCuHC2 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted PCO3 tetrahedra that share corners with two equivalent CuNO4 square pyramids and a cornercorner with one NCuHC2 tetrahedra. There is one shorter (1.51 Å) and two longer (1.56 Å) P–O bond length. N3- is bonded to one Cu2+, two C2-, and one H1+ atom to form distorted NCuHC2 tetrahedra that share corners with two PCO3 tetrahedra. The N–H bond length is 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1732764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}