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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2IN by Materials Project

Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to three equivalent N3- and three equivalent I1- atoms. All Ca–N bond lengths are 2.51 Å. All Ca–I bond lengths are 3.30 Å. N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. I1- is bonded in a 6-coordinate geometry to six equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(IN3)2 by Materials Project

Ca(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.71 Å. N is bonded in a 4-coordinate geometry to four equivalent N and four equivalent I1- atoms. All N–N bond lengths are 1.71 Å. All N–I bond lengths are 3.17 Å. I1- is bonded in a 12-coordinate geometry to four equivalent Ca2+ and twelve equivalent N atoms.

36 MATERIALS SCIENCE↗