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Title: Materials Data on CaP2H10(NO4)2 by Materials Project

Abstract

CaP2N2H8O7H2O crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of eight water molecules and two CaP2N2H8O7 ribbons oriented in the (1, 0, 0) direction. In each CaP2N2H8O7 ribbon, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four PN2O2 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.62 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two PN2O2 tetrahedra. Both P–N bond lengths are 1.68 Å. Both P–O bond lengths are 1.52 Å. In the second P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two equivalent PN2O2 tetrahedra. Both P–N bond lengths are 1.68 Å. Both P–O bond lengths are 1.52 Å. In the third P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramidsmore » and corners with two equivalent PN2O2 tetrahedra. Both P–N bond lengths are 1.69 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- 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 N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third 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 fourth 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 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 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1201590
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; CaP2H10(NO4)2; Ca-H-N-O-P
OSTI Identifier:
1662685
DOI:
https://doi.org/10.17188/1662685

Citation Formats

The Materials Project. Materials Data on CaP2H10(NO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662685.
The Materials Project. Materials Data on CaP2H10(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662685
The Materials Project. 2019. "Materials Data on CaP2H10(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662685. https://www.osti.gov/servlets/purl/1662685. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662685,
title = {Materials Data on CaP2H10(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaP2N2H8O7H2O crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of eight water molecules and two CaP2N2H8O7 ribbons oriented in the (1, 0, 0) direction. In each CaP2N2H8O7 ribbon, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four PN2O2 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.62 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two PN2O2 tetrahedra. Both P–N bond lengths are 1.68 Å. Both P–O bond lengths are 1.52 Å. In the second P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two equivalent PN2O2 tetrahedra. Both P–N bond lengths are 1.68 Å. Both P–O bond lengths are 1.52 Å. In the third P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two equivalent PN2O2 tetrahedra. Both P–N bond lengths are 1.69 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- 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 N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third 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 fourth 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 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 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom.},
doi = {10.17188/1662685},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}