DOI: 10.17188/1720454
title: Materials Data on Li14Ce5Si11N19O7F2 by Materials Project

description: Li14Ce5Si11N19O7F2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- and one O2- atom. There are a spread of Li–N bond distances ranging from 2.05–2.49 Å. The Li–O bond length is 1.99 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four N3- and one F1- atom. There are a spread of Li–N bond distances ranging from 2.04–2.47 Å. The Li–F bond length is 2.02 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.07–2.56 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- and two O2- atoms. There are one shorter (2.15 Å) and two longer (2.49 Å) Li–N bond lengths. There is one shorter (1.94 Å) and one longer (1.95 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three N3- and two O2- atoms. There are one shorter (2.16 Å) and two longer (2.49 Å) Li–N bond lengths. There is one shorter (1.94 Å) and one longer (1.95 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to one N3-, one O2-, and two F1- atoms to form distorted LiNOF2 trigonal pyramids that share a cornercorner with one CeN6OF hexagonal bipyramid, a cornercorner with one CeN3O4 pentagonal bipyramid, corners with three SiN4 tetrahedra, a cornercorner with one LiNO2F trigonal pyramid, an edgeedge with one CeN6OF hexagonal bipyramid, and edges with two LiNOF2 trigonal pyramids. The Li–N bond length is 2.21 Å. The Li–O bond length is 1.99 Å. There are one shorter (1.97 Å) and one longer (2.09 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded to one N3-, two O2-, and one F1- atom to form distorted LiNO2F trigonal pyramids that share a cornercorner with one CeN6OF hexagonal bipyramid, a cornercorner with one CeN3O4 pentagonal bipyramid, corners with three SiN4 tetrahedra, a cornercorner with one LiNOF2 trigonal pyramid, an edgeedge with one CeN6OF hexagonal bipyramid, and edges with two LiNOF2 trigonal pyramids. The Li–N bond length is 2.26 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) Li–O bond lengths. The Li–F bond length is 2.10 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Li–N bond distances ranging from 2.07–2.11 Å. The Li–O bond length is 2.04 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Li–N bond distances ranging from 2.07–2.11 Å. The Li–O bond length is 2.05 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3-, two O2-, and one F1- atom. There are a spread of Ce–N bond distances ranging from 2.51–2.80 Å. There are one shorter (2.19 Å) and one longer (2.45 Å) Ce–O bond lengths. The Ce–F bond length is 2.70 Å. In the second Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share corners with four equivalent CeN6OF hexagonal bipyramids, corners with two equivalent SiN2O2 tetrahedra, corners with four LiNOF2 trigonal pyramids, and edges with four SiN3O tetrahedra. There are one shorter (2.52 Å) and two longer (2.74 Å) Ce–N bond lengths. There are two shorter (2.38 Å) and two longer (2.51 Å) Ce–O bond lengths. In the third Ce3+ site, Ce3+ is bonded to six N3-, one O2-, and one F1- atom to form distorted CeN6OF hexagonal bipyramids that share corners with two equivalent CeN3O4 pentagonal bipyramids, corners with two LiNOF2 trigonal pyramids, edges with two equivalent CeN6OF hexagonal bipyramids, edges with six SiN4 tetrahedra, and edges with two LiNOF2 trigonal pyramids. There are a spread of Ce–N bond distances ranging from 2.64–2.75 Å. The Ce–O bond length is 2.29 Å. The Ce–F bond length is 2.62 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra, a cornercorner with one LiNO2F trigonal pyramid, and an edgeedge with one CeN6OF hexagonal bipyramid. There is three shorter (1.73 Å) and one longer (1.78 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra, a cornercorner with one LiNOF2 trigonal pyramid, and an edgeedge with one CeN6OF hexagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.73–1.78 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN3O tetrahedra, corners with two equivalent LiNO2F trigonal pyramids, edges with two equivalent CeN6OF hexagonal bipyramids, and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN3O tetrahedra, corners with two equivalent LiNOF2 trigonal pyramids, edges with two equivalent CeN6OF hexagonal bipyramids, and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. In the fifth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN4 tetrahedra, edges with two equivalent CeN6OF hexagonal bipyramids, and an edgeedge with one CeN3O4 pentagonal bipyramid. There is two shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN4 tetrahedra, edges with two equivalent CeN6OF hexagonal bipyramids, and an edgeedge with one CeN3O4 pentagonal bipyramid. All Si–N bond lengths are 1.71 Å. The Si–O bond length is 1.70 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. The Si–O bond length is 1.73 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. All Si–N bond lengths are 1.71 Å. The Si–O bond length is 1.73 Å. In the ninth Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent CeN3O4 pentagonal bipyramids, corners with two SiN3O tetrahedra, and corners with four LiNOF2 trigonal pyramids. Both Si–N bond lengths are 1.73 Å. Both Si–O bond lengths are 1.70 Å. There are thirteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Ce3+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Ce3+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Ce3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Ce3+, and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, two Ce3+, and two Si4+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, two Ce3+, and two Si4+ atoms. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded to three Li1+ and two equivalent Si4+ atoms to form NLi3Si2 trigonal bipyramids that share a cornercorner with one OLi2Ce2 tetrahedra. In the eleventh N3- site, N3- is bonded to three Li1+ and two equivalent Si4+ atoms to form NLi3Si2 trigonal bipyramids that share a cornercorner with one OLi3Ce2 square pyramid and a cornercorner with one OLi2Ce2 tetrahedra. In the twelfth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce3+ and two Si4+ atoms to form distorted corner-sharing OCe2Si2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ce3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ce3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ce3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and two equivalent Ce3+ atoms to form distorted OLi3Ce2 square pyramids that share a cornercorner with one NLi3Si2 trigonal bipyramid. In the sixth O2- site, O2- is bonded to two Li1+ and two equivalent Ce3+ atoms to form OLi2Ce2 tetrahedra that share corners with two equivalent OCe2Si2 tetrahedra and corners with two NLi3Si2 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Ce3+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Ce3+ atoms.