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Title: Materials Data on Ti3CrNi2(PO4)6 by Materials Project

Abstract

Ti3CrNi2(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 NiO6 octahedra. There is three shorter (1.91 Å) and three longer (2.06 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 (1.91 Å) and three longer (2.05 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 (1.89 Å) and three longer (2.06 Å) Ti–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.95 Å) and three longer (2.03 Å) Cr–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that sharemore » corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CrO6 octahedra. All Ni–O bond lengths are 2.16 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.18 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 CrO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. 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 a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, 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 Cr2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, 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-777498
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; Ti3CrNi2(PO4)6; Cr-Ni-O-P-Ti
OSTI Identifier:
1305122
DOI:
10.17188/1305122

Citation Formats

The Materials Project. Materials Data on Ti3CrNi2(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305122.
The Materials Project. Materials Data on Ti3CrNi2(PO4)6 by Materials Project. United States. doi:10.17188/1305122.
The Materials Project. 2020. "Materials Data on Ti3CrNi2(PO4)6 by Materials Project". United States. doi:10.17188/1305122. https://www.osti.gov/servlets/purl/1305122. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305122,
title = {Materials Data on Ti3CrNi2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3CrNi2(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 NiO6 octahedra. There is three shorter (1.91 Å) and three longer (2.06 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 (1.91 Å) and three longer (2.05 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 (1.89 Å) and three longer (2.06 Å) Ti–O bond length. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There is three shorter (1.95 Å) and three longer (2.03 Å) Cr–O bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one CrO6 octahedra. All Ni–O bond lengths are 2.16 Å. In the second Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.17 Å) and three longer (2.18 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 CrO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. 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 a cornercorner with one CrO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.51–1.57 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 Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, 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 Cr2+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, 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 = {10.17188/1305122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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