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Title: Materials Data on Ti5Nb(PO4)6 by Materials Project

Abstract

Ti5Nb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. There are three shorter (2.14 Å) and three longer (2.22 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. There are three shorter (2.15 Å) and three longer (2.18 Å) Ti–O bond lengths. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Ti–O bond lengths. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Ti–O bond lengths. Inmore » the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.08 Å) Ti–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Nb–O bond lengths. 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 NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti+3.20+, one Nb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-774258
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; Ti5Nb(PO4)6; Nb-O-P-Ti
OSTI Identifier:
1302445
DOI:
https://doi.org/10.17188/1302445

Citation Formats

The Materials Project. Materials Data on Ti5Nb(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302445.
The Materials Project. Materials Data on Ti5Nb(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1302445
The Materials Project. 2020. "Materials Data on Ti5Nb(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1302445. https://www.osti.gov/servlets/purl/1302445. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1302445,
title = {Materials Data on Ti5Nb(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5Nb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. There are three shorter (2.14 Å) and three longer (2.22 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. There are three shorter (2.15 Å) and three longer (2.18 Å) Ti–O bond lengths. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Ti–O bond lengths. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Ti–O bond lengths. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.96 Å) and three longer (2.08 Å) Ti–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.05 Å) and three longer (2.11 Å) Nb–O bond lengths. 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 NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti+3.20+, one Nb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom.},
doi = {10.17188/1302445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}