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Title: Materials Data on Na3V2P2O10F by Materials Project

Abstract

Na3V2O2(PO4)2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. The Na–F bond length is 2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. The Na–F bond length is 2.60 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.59 Å. The Na–F bond length is 2.34 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.68 Å. The Na–F bond length is 2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.67more » Å. The Na–F bond length is 2.60 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. The Na–F bond length is 2.34 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.12 Å. In the second V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.11 Å. In the third V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.11 Å. In the fourth V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.12 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 corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two V4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-694999
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; Na3V2P2O10F; F-Na-O-P-V
OSTI Identifier:
1284766
DOI:
10.17188/1284766

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na3V2P2O10F by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1284766.
Persson, Kristin, & Project, Materials. Materials Data on Na3V2P2O10F by Materials Project. United States. doi:10.17188/1284766.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Na3V2P2O10F by Materials Project". United States. doi:10.17188/1284766. https://www.osti.gov/servlets/purl/1284766. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1284766,
title = {Materials Data on Na3V2P2O10F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Na3V2O2(PO4)2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. The Na–F bond length is 2.61 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. The Na–F bond length is 2.60 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.41–2.59 Å. The Na–F bond length is 2.34 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.68 Å. The Na–F bond length is 2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.67 Å. The Na–F bond length is 2.60 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. The Na–F bond length is 2.34 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.12 Å. In the second V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.11 Å. In the third V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.11 Å. In the fourth V4+ site, V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share a cornercorner with one VO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. The V–F bond length is 2.12 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 corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one V4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V4+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two V4+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two V4+ atoms.},
doi = {10.17188/1284766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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