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Title: Materials Data on Na2P2O7 by Materials Project

Abstract

Na2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in amore » 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms.« less

Publication Date:
Other Number(s):
mp-1180318
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; Na2P2O7; Na-O-P
OSTI Identifier:
1725041
DOI:
https://doi.org/10.17188/1725041

Citation Formats

The Materials Project. Materials Data on Na2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725041.
The Materials Project. Materials Data on Na2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1725041
The Materials Project. 2020. "Materials Data on Na2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1725041. https://www.osti.gov/servlets/purl/1725041. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1725041,
title = {Materials Data on Na2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form NaO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.45 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.67 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent NaO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fifth O site, O is bonded in a distorted linear geometry to one Na and one P atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two P atoms.},
doi = {10.17188/1725041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}