Materials Data on Y7C2I12N by Materials Project

Abstract

Y7C2NI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. Both Y–C bond lengths are 2.64 Å. The Y–N bond length is 2.18 Å. There are a spread of Y–I bond distances ranging from 3.09–3.26 Å. In the second Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share an edgeedge with one YCI5 octahedra and edges with two YC2I5 pentagonal bipyramids. The Y–C bond length is 2.22 Å. There are a spread of Y–I bond distances ranging from 2.98–3.41 Å. In the third Y3+ site, Y3+ is bonded in a distorted single-bond geometry to two C3-, one N3-, and four I1- atoms. There are one shorter (2.61 Å) and one longer (2.64 Å) Y–C bond lengths. The Y–N bond length is 2.18 Å. There are a spread of Y–I bond distances ranging from 3.06–3.25 Å. In the fourth Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.50 Å) and one longer (2.52 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.00–3.50 Å. In the fifth Y3+ site, Y3+ is bonded to two C3- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one YCI5 octahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one YC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.52 Å) and one longer (2.54 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.01–3.42 Å. In the sixth Y3+ site, Y3+ is bonded to one C3- and five I1- atoms to form distorted YCI5 octahedra that share corners with two YC2I5 pentagonal bipyramids, an edgeedge with one YCI5 octahedra, and edges with two YC2I5 pentagonal bipyramids. The Y–C bond length is 2.23 Å. There are a spread of Y–I bond distances ranging from 2.98–3.37 Å. In the seventh Y3+ site, Y3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four I1- atoms. There are one shorter (2.21 Å) and one longer (2.22 Å) Y–N bond lengths. There are a spread of Y–I bond distances ranging from 3.30–3.38 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Y3+ and one C3- atom. N3- is bonded to four Y3+ atoms to form NY4 tetrahedra that share a cornercorner with one IY4 trigonal pyramid, an edgeedge with one NY4 tetrahedra, and an edgeedge with one IY4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the sixth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the ninth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the twelfth I1- site, I1- is bonded to four Y3+ atoms to form distorted IY4 trigonal pyramids that share a cornercorner with one NY4 tetrahedra and an edgeedge with one NY4 tetrahedra.