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Title: Materials Data on MgP2WO7 by Materials Project

Abstract

MgWP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.36 Å. W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.12–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2-more » is bonded in a distorted bent 150 degrees geometry to one W2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one W2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one W2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mvc-5918
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; MgP2WO7; Mg-O-P-W
OSTI Identifier:
1321589
DOI:
https://doi.org/10.17188/1321589

Citation Formats

The Materials Project. Materials Data on MgP2WO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1321589.
The Materials Project. Materials Data on MgP2WO7 by Materials Project. United States. doi:https://doi.org/10.17188/1321589
The Materials Project. 2020. "Materials Data on MgP2WO7 by Materials Project". United States. doi:https://doi.org/10.17188/1321589. https://www.osti.gov/servlets/purl/1321589. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1321589,
title = {Materials Data on MgP2WO7 by Materials Project},
author = {The Materials Project},
abstractNote = {MgWP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 1.98–2.36 Å. W2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.12–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one W2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one W2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one W2+ and one P5+ atom.},
doi = {10.17188/1321589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}