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Title: Materials Data on NaNdP2H2CO7 by Materials Project

Abstract

NaNdCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PCO3 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.82 Å) and one longer (1.84 Å) C–P bond length. 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 three equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent NaO6 octahedra and amore » cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Nd3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1195779
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; NaNdP2H2CO7; C-H-Na-Nd-O-P
OSTI Identifier:
1672895
DOI:
https://doi.org/10.17188/1672895

Citation Formats

The Materials Project. Materials Data on NaNdP2H2CO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672895.
The Materials Project. Materials Data on NaNdP2H2CO7 by Materials Project. United States. doi:https://doi.org/10.17188/1672895
The Materials Project. 2020. "Materials Data on NaNdP2H2CO7 by Materials Project". United States. doi:https://doi.org/10.17188/1672895. https://www.osti.gov/servlets/purl/1672895. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672895,
title = {Materials Data on NaNdP2H2CO7 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNdCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five PCO3 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.61 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.82 Å) and one longer (1.84 Å) C–P bond length. 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 three equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Nd3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom.},
doi = {10.17188/1672895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}