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Title: Materials Data on VPPbO7 by Materials Project

Abstract

VPbPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.11 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.73 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 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 a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ ismore » bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms.« less

Publication Date:
Other Number(s):
mp-1202139
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; VPPbO7; O-P-Pb-V
OSTI Identifier:
1746795
DOI:
https://doi.org/10.17188/1746795

Citation Formats

The Materials Project. Materials Data on VPPbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746795.
The Materials Project. Materials Data on VPPbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1746795
The Materials Project. 2020. "Materials Data on VPPbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1746795. https://www.osti.gov/servlets/purl/1746795. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1746795,
title = {Materials Data on VPPbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {VPbPO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.71–2.11 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.73 Å. In the second Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.76 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 a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two equivalent Pb4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and two Pb4+ atoms.},
doi = {10.17188/1746795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}