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Title: Materials Data on Na2ZrNi(P2O7)2 by Materials Project

Abstract

Na2ZrNi(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.76 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one ZrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.38 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. Theremore » are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-18984
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; Na2ZrNi(P2O7)2; Na-Ni-O-P-Zr
OSTI Identifier:
1193765
DOI:
https://doi.org/10.17188/1193765

Citation Formats

The Materials Project. Materials Data on Na2ZrNi(P2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193765.
The Materials Project. Materials Data on Na2ZrNi(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193765
The Materials Project. 2020. "Materials Data on Na2ZrNi(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193765. https://www.osti.gov/servlets/purl/1193765. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1193765,
title = {Materials Data on Na2ZrNi(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ZrNi(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.76 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.18 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one ZrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.38 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent ZrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two equivalent NiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ni2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Zr4+, one Ni2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom.},
doi = {10.17188/1193765},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}