DOI: 10.17188/1284827
title: Materials Data on La13Al12Si18(N13O5)3 by Materials Project

description: La13Si18Al12O15N39 is Chalcostibite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two N and three O atoms. There are one shorter (2.62 Å) and one longer (2.65 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La site, La is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of La–N bond distances ranging from 2.58–3.12 Å. There are a spread of La–O bond distances ranging from 2.46–3.15 Å. In the third La site, La is bonded in a 5-coordinate geometry to three N and two equivalent O atoms. There are a spread of La–N bond distances ranging from 2.45–2.66 Å. Both La–O bond lengths are 2.53 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to twelve N atoms. There are a spread of La–N bond distances ranging from 3.33–3.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.87 Å) Al–N bond length. The Al–O bond length is 1.82 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN3O tetrahedra. There is two shorter (1.84 Å) and one longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.81 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two equivalent AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.90 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is two shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.76 Å. The Si–O bond length is 1.68 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. All Si–N bond lengths are 1.73 Å. The Si–O bond length is 1.67 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. In the fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two SiN3O tetrahedra and corners with four AlN3O tetrahedra. There is three shorter (1.72 Å) and one longer (1.74 Å) Si–N bond length. There are ten inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to two La and two Si atoms. In the second N site, N is bonded to one La, one Al, and two equivalent Si atoms to form distorted NLaAlSi2 tetrahedra that share corners with two equivalent OLa4 tetrahedra and corners with two equivalent NLaAlSi2 trigonal pyramids. In the third N site, N is bonded in a trigonal planar geometry to one La, two equivalent Al, and one Si atom. In the fourth N site, N is bonded in a trigonal planar geometry to two La, two equivalent Al, and one Si atom. In the fifth N site, N is bonded to one La, one Al, and two Si atoms to form distorted NLaAlSi2 trigonal pyramids that share a cornercorner with one NLaAlSi2 tetrahedra, corners with two equivalent OLa4 tetrahedra, and a cornercorner with one NLaAlSi2 trigonal pyramid. In the sixth N site, N is bonded in a 2-coordinate geometry to one La and two Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one La, two Al, and one Si atom. In the eighth N site, N is bonded to one La, one Al, and two equivalent Si atoms to form distorted NLaAlSi2 trigonal pyramids that share corners with two equivalent OLa4 tetrahedra and corners with two equivalent NLaAlSi2 trigonal pyramids. In the ninth N site, N is bonded in a 2-coordinate geometry to one La, one Al, and one Si atom. In the tenth N site, N is bonded in a 2-coordinate geometry to one La and two Si atoms. There are three inequivalent O sites. In the first O site, O is bonded to four La atoms to form OLa4 tetrahedra that share a cornercorner with one NLaAlSi2 tetrahedra, corners with four equivalent OLa4 tetrahedra, and corners with three NLaAlSi2 trigonal pyramids. In the second O site, O is bonded in a 2-coordinate geometry to two La, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one La, one Al, and one Si atom.