DOI: 10.17188/1733475
title: Materials Data on Li14Nd5Si11N19O7F2 by Materials Project

description: Li14Nd5Si11N19O7F2 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 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Li–N bond distances ranging from 2.06–2.11 Å. The Li–O bond length is 2.05 Å. In the second 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 2.06 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 2.05–2.60 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 2.07–2.57 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 (2.17 Å) and two longer (2.50 Å) Li–N bond lengths. There is one shorter (1.93 Å) and one longer (1.96 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 (2.18 Å) and two longer (2.50 Å) Li–N bond lengths. There is one shorter (1.93 Å) and one longer (1.96 Å) Li–O bond length. In the seventh 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 2.04–2.50 Å. The Li–O bond length is 1.99 Å. In the eighth 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 2.03–2.48 Å. The Li–F bond length is 2.02 Å. In the ninth 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 NdN6OF hexagonal bipyramid, a cornercorner with one NdN3O4 pentagonal bipyramid, corners with three SiN4 tetrahedra, a cornercorner with one LiNO2F trigonal pyramid, an edgeedge with one NdN6OF hexagonal bipyramid, and edges with two LiNOF2 trigonal pyramids. The Li–N bond length is 2.20 Å. The Li–O bond length is 1.99 Å. There are one shorter (1.99 Å) and one longer (2.09 Å) Li–F bond lengths. In the tenth 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 NdN6OF hexagonal bipyramid, a cornercorner with one NdN3O4 pentagonal bipyramid, corners with three SiN4 tetrahedra, a cornercorner with one LiNOF2 trigonal pyramid, an edgeedge with one NdN6OF 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. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six N3-, one O2-, and one F1- atom to form distorted NdN6OF hexagonal bipyramids that share corners with two equivalent NdN3O4 pentagonal bipyramids, corners with two LiNOF2 trigonal pyramids, edges with two equivalent NdN6OF hexagonal bipyramids, edges with six SiN4 tetrahedra, and edges with two LiNOF2 trigonal pyramids. There are a spread of Nd–N bond distances ranging from 2.62–2.75 Å. The Nd–O bond length is 2.28 Å. The Nd–F bond length is 2.60 Å. In the second Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share corners with four equivalent NdN6OF hexagonal bipyramids, corners with two equivalent SiN2O2 tetrahedra, corners with four LiNOF2 trigonal pyramids, and edges with four SiN4 tetrahedra. There are a spread of Nd–N bond distances ranging from 2.51–2.74 Å. There are a spread of Nd–O bond distances ranging from 2.36–2.50 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3-, two O2-, and one F1- atom. There are a spread of Nd–N bond distances ranging from 2.52–2.80 Å. There are one shorter (2.20 Å) and one longer (2.42 Å) Nd–O bond lengths. The Nd–F bond length is 2.69 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 NdN6OF 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 NdN6OF hexagonal bipyramid. There is three shorter (1.73 Å) and one longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent NdN3O4 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 1.71 Å. In the fourth 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 1.74 Å. In the fifth 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 1.74 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 NdN6OF hexagonal bipyramids, and an edgeedge with one NdN3O4 pentagonal bipyramid. There is two shorter (1.70 Å) and one longer (1.72 Å) Si–N bond length. 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 SiN3O tetrahedra that share corners with three SiN4 tetrahedra, edges with two equivalent NdN6OF hexagonal bipyramids, and an edgeedge with one NdN3O4 pentagonal bipyramid. All Si–N bond lengths are 1.71 Å. The Si–O bond length is 1.70 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra, corners with two equivalent LiNO2F trigonal pyramids, edges with two equivalent NdN6OF hexagonal bipyramids, and an edgeedge with one NdN3O4 pentagonal bipyramid. There is three shorter (1.72 Å) and one longer (1.75 Å) Si–N bond length. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four SiN4 tetrahedra, corners with two equivalent LiNOF2 trigonal pyramids, edges with two equivalent NdN6OF hexagonal bipyramids, and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. There are thirteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, two Nd3+, and two Si4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, two Nd3+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Nd3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Nd3+, and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Nd3+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, one Nd3+, and two Si4+ atoms. In the seventh N3- site, N3- is bonded to three Li1+ and two equivalent Si4+ atoms to form NLi3Si2 trigonal bipyramids that share a cornercorner with one OLi2Nd2 tetrahedra. In the eighth N3- site, N3- is bonded to three Li1+ and two equivalent Si4+ atoms to form NLi3Si2 trigonal bipyramids that share a cornercorner with one OLi3Nd2 square pyramid and a cornercorner with one OLi2Nd2 tetrahedra. In the ninth N3- site, N3- is bonded in a 2-coordinate geometry to three Nd3+ and two Si4+ atoms. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+ and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded in a 5-coordinate geometry to three Li1+ and two Si4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two Si4+ atoms to form distorted corner-sharing ONd2Si2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two equivalent Nd3+ atoms to form OLi2Nd2 tetrahedra that share corners with two equivalent ONd2Si2 tetrahedra and corners with two NLi3Si2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two equivalent Nd3+ atoms to form distorted OLi3Nd2 square pyramids that share a cornercorner with one NLi3Si2 trigonal bipyramid. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Nd3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Nd3+ atoms.