Materials Data on Na2Ti3Mn(Si2O11)2 by Materials Project

Na2Ti3Mn(SiO5)4O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one oxygen molecule and one Na2Ti3Mn(SiO5)4 sheet oriented in the (0, 0, 1) direction. In the Na2Ti3Mn(SiO5)4 sheet, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.68 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–O bond distances ranging from 1.86–2.37 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three SiO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–O bond distances ranging from 1.85–2.20 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two TiO6 octahedra, corners with three SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Mn–O bond distances ranging from 1.87–2.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to one Na, one Ti, one Mn, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Mn, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ti, and one Mn atom. In the ninth O site, O is bonded in a single-bond geometry to one Ti atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one Ti atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ti, and one Mn atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Ti and one Si atom. In the fourteenth O site, O is bonded in a linear geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ti, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ti atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ti, and one Mn atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted linear geometry to one Na, one Ti, and one Si atom.