Materials Data on Sr3Nd10Al12Si18(N2O)18 by Materials Project

Abstract

Sr(SrNd5Al6Si9(N2O)9)2 is Chalcostibite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two strontium molecules and one SrNd5Al6Si9(N2O)9 framework. In the SrNd5Al6Si9(N2O)9 framework, Sr is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.08 Å. There are a spread of Sr–O bond distances ranging from 2.65–3.08 Å. There are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.50–3.09 Å. There are a spread of Nd–O bond distances ranging from 2.46–3.12 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.49–3.12 Å. There are a spread of Nd–O bond distances ranging from 2.39–3.19 Å. In the third Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.51–3.10 Å. There are a spread of Nd–O bond distances ranging from 2.40–3.15 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.50–3.11 Å. There are a spread of Nd–O bond distances ranging from 2.41–3.19 Å. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.52–3.10 Å. There are a spread of Nd–O bond distances ranging from 2.42–3.14 Å. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to five N and five O atoms. There are a spread of Nd–N bond distances ranging from 2.51–3.08 Å. There are a spread of Nd–O bond distances ranging from 2.38–3.14 Å. There are seven 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 (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 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 AlN3O tetrahedra and corners with five SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.89 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the third 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 SiN4 tetrahedra. There is two shorter (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the fourth 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 (1.88 Å) Al–N bond length. The Al–O bond length is 1.79 Å. In the fifth 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 (1.83 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.80 Å. In the sixth 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 are a spread of Al–N bond distances ranging from 1.83–1.89 Å. The Al–O bond length is 1.80 Å. In the seventh 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 are a spread of Al–N bond distances ranging from 1.83–1.87 Å. The Al–O bond length is 1.78 Å. There are eleven inequivalent Si sites. In the first 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 are a spread of Si–N bond distances ranging from 1.72–1.74 Å. 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 is one shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 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 SiN4 tetrahedra. There is two shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the fourth 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. In the fifth 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. There is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the sixth 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 is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the seventh 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 is one shorter (1.73 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the eighth 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. There is one shorter (1.73 Å) and two longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.65 Å. In the ninth 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 is two shorter (1.73 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.67 Å. In the tenth 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 two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the eleventh 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 (1.72 Å) and two longer (1.74 Å) Si–N bond length. There are twenty-one inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the second N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the third N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the fifth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with two OSrNd3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the sixth N site, N is bonded in a trigonal planar geometry to one Nd, two equivalent Al, and one Si atom. In the seventh N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the eighth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two OSrNd3 tetrahedra and corners with two NNdAlSi2 trigonal pyramids. In the ninth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the tenth N site, N is bonded to one Nd, one Al, and two equivalent Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two equivalent ONd4 tetrahedra. In the eleventh N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to one Nd, two Al, and one Si atom. In the thirteenth N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the fourteenth N site, N is bonded in a 4-coordinate geometry to one Nd, one Al, and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to one Sr, two Al, and one Si atom. In the sixteenth N site, N is bonded to one Nd, one Al, and two equivalent Si atoms to form distorted NNdAlSi2 trigonal pyramids that share corners with two equivalent OSrNd3 tetrahedra and corners with two equivalent NNdAlSi2 trigonal pyramids. In the seventeenth N site, N is bonded in a 2-coordinate geometry to one Sr, two Nd, and two Si atoms. In the eighteenth N site, N is bonded in a 2-coordinate geometry to three Nd and two Si atoms. In the nineteenth N site, N is bonded to one Nd, one Al, and two Si atoms to form distorted NNdAlSi2 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with two OSrNd3 tetrahedra, and a cornercorner with one NSrAlSi2 trigonal pyramid. In the twentieth N site, N is bonded in a trigonal planar geometry to one Nd, two equivalent Al, and one Si atom. In the twenty-first N site, N is bonded to one Sr, one Al, and two Si atoms to form distorted NSrAlSi2 trigonal pyramids that share corners with two NNdAlSi2 tetrahedra and corners with two OSrNd3 tetrahedra. There are ten inequivalent O sites. In the first O site, O is bonded to four Nd atoms to form distorted ONd4 tetrahedra that share corners with two NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the second O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the fifth O site, O is bonded to one Sr and three Nd atoms to form distorted OSrNd3 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to three Nd, one Al, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom. In the ninth O site, O is bonded to one Sr and three Nd atoms to form distorted OSrNd3 tetrahedra that share a cornercorner with one NNdAlSi2 tetrahedra, corners with four OSrNd3 tetrahedra, and corners with two NNdAlSi2 trigonal pyramids. In the tenth O site, O is bonded in a 2-coordinate geometry to one Sr, two Nd, one Al, and one Si atom.