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DOE OSTI2020

Materials Data on Ba(NiAs)2 by Materials Project

BaNi2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.45 Å. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NiAs)2 by Materials Project

BaNi2As2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are four shorter (3.42 Å) and four longer (3.50 Å) Ba–As bond lengths. Ni2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.35–2.38 Å. As3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi

Reported is the accurate refinement of the structure of the ternary bismuthide BaLiBi, based on single-crystal X-ray diffraction data. This compound crystallizes with the ZrBeSi structure type with the space group P6 3 /mmc (no. 194), a=4.9917(6) Å, c=9.079(2) Å, V=195.92(7) Å 3 with two formula units per unit cell. In addition to being a colored ternary variant of the AlB 2 type, the crystal structure of BaLiBi can be also viewed as a “stuffed” variant of the NiAs structure, where the Bi atoms form a hexagonal close packing, the Ba atoms occupy the octahedral voids in this packing, and the Li atoms are located between adjacent tetrahedral voids on their common triangular faces. Furthermore, in the absence of direct Bi–Bi interactions, the BaLiBi crystal structure rationalized according to the notation (Ba 2+ )(Li + )(Bi 3− ), suggesting an electron-balanced composition, i. e., a Zintl phase. In line with this notation, scalar-relativistic first-principle calculations with the LMTO code reveal a semiconducting ground state, with a bandgap of about 0.6 eV. Fully relativistic electronic structure calculations predict a semimetallic ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗