DOI: 10.17188/1271261
title: Materials Data on Sr10Sm6Al6Si30N54O7 by Materials Project

description: Sr10Sm6Si30Al6O7N54 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to seven N and one O atom. There are a spread of Sr–N bond distances ranging from 2.53–2.92 Å. The Sr–O bond length is 2.77 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to seven N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.28 Å. There are one shorter (2.47 Å) and one longer (2.82 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to twelve N atoms. There are a spread of Sr–N bond distances ranging from 2.74–3.21 Å. In the fourth Sr site, Sr is bonded in a rectangular see-saw-like geometry to four N atoms. There are two shorter (2.58 Å) and two longer (2.76 Å) Sr–N bond lengths. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to eight N and one O atom. There are a spread of Sr–N bond distances ranging from 2.63–3.23 Å. The Sr–O bond length is 2.76 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to three N and three O atoms to form distorted SmN3O3 pentagonal pyramids that share corners with nine SiN4 tetrahedra. There are two shorter (2.42 Å) and one longer (2.45 Å) Sm–N bond lengths. There are two shorter (2.46 Å) and one longer (2.54 Å) Sm–O bond lengths. In the second Sm site, Sm is bonded in a 8-coordinate geometry to five N and three O atoms. There are a spread of Sm–N bond distances ranging from 2.48–2.92 Å. There are one shorter (2.42 Å) and two longer (2.54 Å) Sm–O bond lengths. In the third Sm site, Sm is bonded in a distorted hexagonal planar geometry to six N atoms. There are a spread of Sm–N bond distances ranging from 2.30–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.83 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two equivalent SmN3O3 pentagonal pyramids and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.68 Å. In the third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, a cornercorner with one AlN4 tetrahedra, and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid and corners with six SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.64 Å. There are sixteen inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to two equivalent Sr, one Sm, and two Si atoms. In the second N site, N is bonded in a distorted trigonal planar geometry to two Sr, two Al, and one Si atom. In the third N site, N is bonded in a distorted bent 120 degrees geometry to one Sr, two Sm, and two Si atoms. In the fourth N site, N is bonded in a 5-coordinate geometry to one Sr, two Sm, and two equivalent Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Sr, one Al, and two Si atoms. In the sixth N site, N is bonded in a distorted trigonal planar geometry to two Sr, one Al, and two equivalent Si atoms. In the seventh N site, N is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the eighth N site, N is bonded to one Sr and three Si atoms to form corner-sharing NSrSi3 tetrahedra. In the ninth N site, N is bonded in a 5-coordinate geometry to two Sr, one Sm, and two Si atoms. In the tenth N site, N is bonded in a 3-coordinate geometry to two Sr, one Al, and two Si atoms. In the eleventh N site, N is bonded in a distorted trigonal planar geometry to one Sm and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to one Sr and three Si atoms. In the thirteenth N site, N is bonded in a 2-coordinate geometry to two Sr, one Sm, and two Si atoms. In the fourteenth N site, N is bonded in a distorted trigonal planar geometry to two Sr and three Si atoms. In the fifteenth N site, N is bonded in a distorted trigonal planar geometry to one Sr, one Al, and two Si atoms. In the sixteenth N site, N is bonded in a 4-coordinate geometry to two Sr and two equivalent Si atoms. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr, two Sm, and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, two Sm, and one Si atom. In the third O site, O is bonded in a distorted square pyramidal geometry to three Sr and two equivalent Al atoms.