Materials Data on Ce10Si10BrN17O9 by Materials Project

Abstract

Ce10Si10N17O9Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.87 Å. There are a spread of Ce–O bond distances ranging from 2.48–2.60 Å. In the second Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one CeN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.49–2.61 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.58 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.81 Å. The Ce–Br bond length is 3.26 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.71 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.84 Å. The Ce–Br bond length is 3.29 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.37–2.81 Å. The Ce–Br bond length is 3.28 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.37–2.73 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.81 Å. The Ce–Br bond length is 3.29 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.60 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) Ce–O bond lengths. In the ninth Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.32–2.63 Å. There are a spread of Ce–O bond distances ranging from 2.46–2.70 Å. In the tenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.57–2.80 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.60 Å. In the eleventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.55–2.83 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.59 Å. In the twelfth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.62 Å. There are a spread of Ce–O bond distances ranging from 2.50–2.86 Å. In the thirteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.42–3.01 Å. Both Ce–O bond lengths are 2.77 Å. In the fourteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.39–2.74 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.77 Å. In the fifteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.38–2.76 Å. In the sixteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.76 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Ce–O bond lengths. In the seventeenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Ce–O bond lengths. In the eighteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.41–2.99 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Ce–O bond lengths. In the nineteenth Ce3+ site, Ce3+ is bonded to five N3- and two O2- atoms to form distorted CeN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one CeN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.38–2.65 Å. There are one shorter (2.69 Å) and one longer (2.71 Å) Ce–O bond lengths. In the twentieth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.85 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.62 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.69–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.67 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.68 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one CeN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.73 Å. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.72 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal pyramidal 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. In the eighth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share a cornercorner with one NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the ninth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share corners with two NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In