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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs2LiCr(CN)6 by Materials Project

Cs2LiCr(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 12-coordinate geometry to twelve equivalent N3- atoms. All Cs–N bond lengths are 3.88 Å. Li1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Li–N bond lengths are 2.22 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Li1+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiCr(CN)6 by Materials Project

Cs2LiCr(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.60–3.65 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Li1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2LiCr(CN)6 by Materials Project

Cs2LiCr(CN)6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. All Cs–N bond lengths are 3.60 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.22 Å) and four longer (2.27 Å) Li–N bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. The N–C bond length is 1.18 Å. In the second N3- site, N3- is bonded in a linear geometry to one Li1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. The N–C bond length is 1.18 Å.

36 MATERIALS SCIENCE↗