Materials Data on Ni3(SeO4)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1712142· OSTI ID:1712142

(Ni6Se4O15)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction and one Ni6Se4O15 framework. In each O2 ribbon, O2- is bonded in a linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.41 Å. In the Ni6Se4O15 framework, there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.11 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the third Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ni4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni4+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni4+ and one Se2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1712142
• Report Number(s): mp-1199334
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-O-Se
Ni3(SeO4)2
crystal structure