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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ni3(BiS)2 by Materials Project

Ni3Bi2S2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four equivalent Bi and two equivalent S atoms. There are two shorter (2.74 Å) and two longer (2.90 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. Bi is bonded in a 7-coordinate geometry to six equivalent Ni and one S atom. The Bi–S bond length is 3.26 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(BiS)2 by Materials Project

Ni3Bi2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.77 Å) and two longer (2.91 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing BiNi6S2 hexagonal bipyramids. Both Bi–S bond lengths are 3.03 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. S is bonded in a 4-coordinate geometry to three equivalent Ni and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(BiS)2 by Materials Project

Ni3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are a spread of Ni–Bi bond distances ranging from 2.78–2.93 Å. Both Ni–S bond lengths are 2.18 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. In the third Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. S is bonded in a 3-coordinate geometry to three Ni atoms.

36 MATERIALS SCIENCE↗