Materials Data on Ce4Si4N7ClO3 by Materials Project

Abstract

Ce4Si4N7O3Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to three N3-, three O2-, and one Cl1- atom to form distorted CeN3ClO3 hexagonal pyramids that share corners with two equivalent CeN4ClO2 pentagonal bipyramids, corners with three SiN3O tetrahedra, an edgeedge with one CeN4ClO2 pentagonal bipyramid, and edges with three SiN3O tetrahedra. There are one shorter (2.59 Å) and two longer (2.60 Å) Ce–N bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.57 Å. The Ce–Cl bond length is 2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.48–2.63 Å. There are one shorter (2.59 Å) and one longer (2.62 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.25 Å. In the third Ce3+ site, Ce3+ is bonded to four N3-, two O2-, and one Cl1- atom to form distorted CeN4ClO2 pentagonal bipyramids that share corners with two equivalent CeN3ClO3 hexagonal pyramids, corners with three SiN3O tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and edges with three SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.45–2.70 Å. There are one shorter (2.32 Å) and one longer (2.53 Å) Ce–O bond lengths. The Ce–Cl bond length is 2.99 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Ce–N bond distances ranging from 2.24–2.64 Å. There are one shorter (2.55 Å) and one longer (2.59 Å) Ce–O bond lengths. The Ce–Cl bond length is 3.05 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN4 tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There is one shorter (1.70 Å) and two longer (1.71 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There is three shorter (1.73 Å) and one longer (1.76 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, a cornercorner with one CeN4ClO2 pentagonal bipyramid, corners with three SiN3O tetrahedra, an edgeedge with one CeN3ClO3 hexagonal pyramid, and an edgeedge with one CeN4ClO2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.69 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3ClO3 hexagonal pyramid, corners with three SiN3O tetrahedra, and an edgeedge with one CeN3ClO3 hexagonal pyramid. There is two shorter (1.71 Å) and one longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.69 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two Ce3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.