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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Co(IN2)3 by Materials Project

Co(IN2)3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of four cobalt molecules and two IN2 frameworks. In each IN2 framework, N is bonded in a 4-coordinate geometry to two equivalent N and two equivalent I1- atoms. Both N–N bond lengths are 1.38 Å. Both N–I bond lengths are 3.27 Å. I1- is bonded in a 5-coordinate geometry to four equivalent N and one I1- atom. The I–I bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(IN2)3 by Materials Project

Co(N2I)3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co3+ is bonded to six equivalent N atoms to form CoN6 octahedra that share corners with six equivalent IN6 octahedra and faces with eight equivalent IN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–N bond lengths are 1.91 Å. N is bonded in a distorted linear geometry to one Co3+ and five I1- atoms. There are one shorter (2.08 Å) and four longer (2.82 Å) N–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six equivalent N atoms to form IN6 octahedra that share corners with six equivalent CoN6 octahedra and faces with eight equivalent IN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second I1- site, I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, faces with four equivalent CoN6 octahedra, and faces with four equivalent IN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(Co7B2)3 by Materials Project

In2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Co–In bond length is 2.50 Å. All Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.11 Å. In is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗