DOI: 10.17188/1707166
title: Materials Data on BaSm5Al3Si9N20O by Materials Project

description: BaSm5Al3Si9N20O crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to six N3- and two equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.13–3.24 Å. Both Ba–O bond lengths are 3.09 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.82 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sm–N bond distances ranging from 2.51–2.81 Å. In the third Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Sm–N bond distances ranging from 2.42–2.51 Å. The Sm–O bond length is 2.38 Å. In the fourth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Sm–N bond distances ranging from 2.36–2.51 Å. The Sm–O bond length is 2.39 Å. In the fifth Sm3+ site, Sm3+ is bonded to five N3- and one O2- atom to form SmN5O octahedra that share corners with two SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Sm–N bond distances ranging from 2.37–2.51 Å. The Sm–O bond length is 2.39 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Al–N bond distances ranging from 1.84–2.06 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.05 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SmN5O octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Al–N bond distances ranging from 1.83–2.04 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 two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Si–N bond distances ranging from 1.69–1.82 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–N bond distances ranging from 1.72–1.93 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Si–N bond distances ranging from 1.71–1.91 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two equivalent AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–N bond distances ranging from 1.72–1.91 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+, one Al3+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with six NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Sm3+, one Al3+, and one Si4+ atom. In the ninth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with five NSmSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the tenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the eleventh N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the twelfth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eighteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the nineteenth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. In the twentieth N3- site, N3- is bonded to one Sm3+ and three Si4+ atoms to form distorted corner-sharing NSmSi3 tetrahedra. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with three NSm2Si2 tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.