Materials Data on Mg(NiS2)2 by Materials Project

Dataset · Wed Feb 12 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1339713· OSTI ID:1339713

Mg(NiS2)2 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with twelve NiS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.41 Å) and two longer (2.42 Å) Mg–S bond lengths. In the second Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with twelve NiS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.41 Å) and one longer (2.42 Å) Mg–S bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Ni–S bond lengths. In the second Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Ni–S bond lengths. In the third Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.31–2.33 Å. In the fourth Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Ni–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the second S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the third S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the fourth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the fifth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the sixth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the seventh S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the eighth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra.

• 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: 1339713
• Report Number(s): mvc-11190
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg(NiS2)2
Mg-Ni-S
crystal structure