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Title: Materials Data on VNi3Sn2(PO4)6 by Materials Project

Abstract

VNi3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There is three shorter (1.87 Å) and three longer (2.06 Å) V–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 (1.98 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second 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 (1.95 Å) and three longer (2.14 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.more » 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 VO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.17 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. All Sn–O bond lengths are 2.11 Å. 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 VO6 octahedra, corners with two NiO6 octahedra, corners with two SnO6 octahedra, and a cornercorner with one NiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–51°. 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 VO6 octahedra, corners with two NiO6 octahedra, corners with two SnO6 octahedra, and a cornercorner with one NiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.49–1.64 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 V4+ 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 V4+, 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.« less

Publication Date:
Other Number(s):
mp-775213
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; VNi3Sn2(PO4)6; Ni-O-P-Sn-V
OSTI Identifier:
1302864
DOI:
https://doi.org/10.17188/1302864

Citation Formats

The Materials Project. Materials Data on VNi3Sn2(PO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302864.
The Materials Project. Materials Data on VNi3Sn2(PO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1302864
The Materials Project. 2020. "Materials Data on VNi3Sn2(PO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1302864. https://www.osti.gov/servlets/purl/1302864. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302864,
title = {Materials Data on VNi3Sn2(PO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {VNi3Sn2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There is three shorter (1.87 Å) and three longer (2.06 Å) V–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 (1.98 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second 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 (1.95 Å) and three longer (2.14 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 VO6 octahedra, and a faceface with one NiO6 octahedra. There are three shorter (2.12 Å) and three longer (2.17 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. All Sn–O bond lengths are 2.11 Å. 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 VO6 octahedra, corners with two NiO6 octahedra, corners with two SnO6 octahedra, and a cornercorner with one NiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 29–51°. 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 VO6 octahedra, corners with two NiO6 octahedra, corners with two SnO6 octahedra, and a cornercorner with one NiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.49–1.64 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 V4+ 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 V4+, 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 = {10.17188/1302864},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}