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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
SnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.30 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 trigonal pyramid and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.33 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, and edges with four equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.29 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.06 Å) and three longer (2.19 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–68°. There are three shorter (2.05 Å) and one longer (2.10 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.17 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 trigonal pyramid and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.34 Å. In the eighth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.17 Å. In the ninth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Sn–O bond distances ranging from 2.01–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Sn4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms.
Sn3O4 is Protactinium structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Sn3O4 clusters. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Sn–O bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.67+ atoms.
SnO is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one SnO sheet oriented in the (0, 0, 1) direction. Sn2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.32 Å. O2- is bonded in a rectangular see-saw-like geometry to four equivalent Sn2+ atoms.
SnO crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two SnO sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.43 Å. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.18–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra. In the second O2- site, O2- is bonded to four Sn2+ atoms to form a mixture of distorted corner and edge-sharing OSn4 tetrahedra.
Sn3O8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. In the second Sn site, Sn is bonded to six O atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are four shorter (2.05 Å) and two longer (2.11 Å) Sn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Sn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sn atoms.