U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiNi3Sn2(PO4)6 by Materials Project
Abstract
TiNi3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There is three shorter (1.86 Å) and three longer (2.11 Å) Ti–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.95 Å) and three longer (2.15 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.97 Å) and three longer (2.20 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ni–O bond lengths. There are two inequivalent Sn4+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-777082
- 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; TiNi3Sn2(PO4)6; Ni-O-P-Sn-Ti
- OSTI Identifier:
- 1304665
- DOI:
- https://doi.org/10.17188/1304665
Citation Formats
The Materials Project. Materials Data on TiNi3Sn2(PO4)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304665.
The Materials Project. Materials Data on TiNi3Sn2(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1304665
The Materials Project. 2020.
"Materials Data on TiNi3Sn2(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1304665. https://www.osti.gov/servlets/purl/1304665. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1304665,
title = {Materials Data on TiNi3Sn2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNi3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There is three shorter (1.86 Å) and three longer (2.11 Å) Ti–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.95 Å) and three longer (2.15 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.97 Å) and three longer (2.20 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are three shorter (1.96 Å) and three longer (2.11 Å) Ni–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one NiO6 pentagonal pyramid. There are three shorter (2.11 Å) and three longer (2.16 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one NiO6 pentagonal pyramid. There are three shorter (2.11 Å) and three longer (2.12 Å) Sn–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 TiO6 octahedra, a cornercorner with one NiO6 octahedra, corners with two SnO6 octahedra, and corners with two NiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one NiO6 octahedra, corners with two SnO6 octahedra, and corners with two NiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Sn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom.},
doi = {10.17188/1304665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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