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Title: Materials Data on Ti3NbCo2(PO4)6 by Materials Project

Abstract

Ti3NbCo2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) Nb–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that sharemore » corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NbO6 octahedra. There are three shorter (2.17 Å) and three longer (2.35 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.28 Å) Co–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, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. 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 Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, 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 one Ti4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-776059
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; Ti3NbCo2(PO4)6; Co-Nb-O-P-Ti
OSTI Identifier:
1304109
DOI:
https://doi.org/10.17188/1304109

Citation Formats

The Materials Project. Materials Data on Ti3NbCo2(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304109.
The Materials Project. Materials Data on Ti3NbCo2(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1304109
The Materials Project. 2020. "Materials Data on Ti3NbCo2(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1304109. https://www.osti.gov/servlets/purl/1304109. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1304109,
title = {Materials Data on Ti3NbCo2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3NbCo2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There is three shorter (1.94 Å) and three longer (2.03 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.02 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one CoO6 octahedra. There are three shorter (2.00 Å) and three longer (2.08 Å) Nb–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 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 (2.17 Å) and three longer (2.35 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.28 Å) Co–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, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one CoO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. 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 Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, 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 one Ti4+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb2+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1304109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}