DOI: 10.17188/1280636
title: Materials Data on NaCe4I7N2 by Materials Project

description: NaCe4N2I7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.07–3.42 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.06–3.43 Å. There are eight inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Ce–N bond lengths are 2.35 Å. There are a spread of Ce–I bond distances ranging from 3.24–3.75 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and five I1- atoms. Both Ce–N bond lengths are 2.34 Å. There are a spread of Ce–I bond distances ranging from 3.23–3.82 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and five I1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–I bond distances ranging from 3.25–3.78 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and six I1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–I bond distances ranging from 3.25–3.85 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Ce–N bond lengths. There are a spread of Ce–I bond distances ranging from 3.16–3.35 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Ce–N bond lengths are 2.31 Å. There are a spread of Ce–I bond distances ranging from 3.16–3.35 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) Ce–N bond lengths. There are a spread of Ce–I bond distances ranging from 3.18–3.43 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Ce–N bond lengths are 2.30 Å. There are a spread of Ce–I bond distances ranging from 3.18–3.44 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. In the second N3- site, N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. In the third N3- site, N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. In the fourth N3- site, N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Ce3+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to one Na1+ and four Ce3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Ce3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to two Ce3+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ce3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Ce3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Ce3+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to one Na1+ and four Ce3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Ce3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Ce3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Ce3+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Ce3+ atoms. In the thirteenth I1- site, I1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Ce3+ atoms.