Materials Data on BaSm5Al3Si9N20O by Materials Project

Abstract

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 3.11–3.26 Å. There are one shorter (2.99 Å) and one longer (3.08 Å) Ba–O bond lengths. There are five inequivalent Sm3+ sites. In the first 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 two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.35–2.53 Å. The Sm–O bond length is 2.36 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 2.47–2.79 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 two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.59 Å. The Sm–O bond length is 2.37 Å. In the fourth 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 2.44–2.85 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 two equivalent AlN4 tetrahedra, and corners with eight SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Sm–N bond distances ranging from 2.34–2.67 Å. The Sm–O bond length is 2.37 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 two equivalent SmN5O octahedra and corners with seven SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Al–N bond distances ranging from 1.82–1.94 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Al–N bond distances ranging from 1.84–1.96 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Al–N bond distances ranging from 1.83–1.94 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 three SmN5O octahedra, corners with three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Si–N bond distances ranging from 1.72–1.96 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 57–63°. There are a spread of Si–N bond distances ranging from 1.73–1.81 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Si–N bond distances ranging from 1.73–1.92 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 57–60°. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Si–N bond distances ranging from 1.71–1.94 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, corners with two AlN4 tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Si–N bond distances ranging from 1.72–1.95 Å. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SmN5O octahedra, corners with three 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 1.71–1.82 Å. In the eighth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SmN5O octahedra, a cornercorner with one AlN4 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Si–N bond distances ranging from 1.73–1.94 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 three AlN4 tetrahedra, and corners with three SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sm3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the fourth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the sixth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventh N3- site, N3- is bonded to one Sm3+, one Al3+, and two Si4+ atoms to form distorted corner-sharing NSmAlSi2 tetrahedra. In the eighth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NAlSi3 tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the ninth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the tenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Sm3+ and two Si4+ atoms. In the twelfth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, and two Si4+ atoms. In the thirteenth N3- site, N3- is bonded to two Sm3+ and two Si4+ atoms to form distorted NSm2Si2 tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. In the fifteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Sm3+ and two Si4+ atoms. In the sixteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSmAl2Si tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the seventeenth N3- site, N3- is bonded to one Sm3+, two Al3+, and one Si4+ atom to form corner-sharing NSmAl2Si tetrahedra. In the eighteenth N3- site, N3- is bonded to one Al3+ and three Si4+ atoms to form corner-sharing NAlSi3 tetrahedra. In the nineteenth N3- site, N3- is bonded to two Sm3+, one Al3+, and one Si4+ atom to form distorted NSm2AlSi tetrahedra that share corners with seven NSm2AlSi tetrahedra and a cornercorner with one OBa2Sm3 trigonal bipyramid. In the twentieth N3- site, N3- is bonded in a 3-coordinate geometry to one Ba2+, one Sm3+, one Al3+, and one Si4+ atom. O2- is bonded to two equivalent Ba2+ and three Sm3+ atoms to form distorted OBa2Sm3 trigonal bipyramids that share corners with six NSm2AlSi tetrahedra and corners with two equivalent OBa2Sm3 trigonal bipyramids.