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Title: Materials Data on Ti5Ni(PO4)6 by Materials Project

Abstract

Ti5Ni(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 NiO6 octahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. All Ti–O bond lengths are 2.14 Å. 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 (1.94 Å) and three longer (2.07 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 is three shorter (1.92 Å) and three longer (2.03 Å) Ti–O bond length. In the fifth Ti+3.20+ site, Ti+3.20+ ismore » 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 (1.93 Å) and three longer (2.07 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form distorted NiO6 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 (2.13 Å) Ni–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 NiO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 Ni2+ 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 3-coordinate geometry to one Ti+3.20+, one Ni2+, 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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778504
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; Ti5Ni(PO4)6; Ni-O-P-Ti
OSTI Identifier:
1305589
DOI:
10.17188/1305589

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti5Ni(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305589.
Persson, Kristin, & Project, Materials. Materials Data on Ti5Ni(PO4)6 by Materials Project. United States. doi:10.17188/1305589.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti5Ni(PO4)6 by Materials Project". United States. doi:10.17188/1305589. https://www.osti.gov/servlets/purl/1305589. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1305589,
title = {Materials Data on Ti5Ni(PO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti5Ni(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 NiO6 octahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Ti–O bond lengths. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. All Ti–O bond lengths are 2.14 Å. 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 (1.94 Å) and three longer (2.07 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 is three shorter (1.92 Å) and three longer (2.03 Å) Ti–O bond length. 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 (1.93 Å) and three longer (2.07 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form distorted NiO6 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 (2.13 Å) Ni–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 NiO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 Ni2+ 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 3-coordinate geometry to one Ti+3.20+, one Ni2+, 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 = {10.17188/1305589},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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