Materials Data on La12Mn3(AlSe7)4 by Materials Project

Abstract

La12Mn3(AlSe7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.57 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.59 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.58 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.60 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.32 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.99–3.32 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.58 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.60–2.81 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.58–2.76 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six Se2- atoms to form face-sharing MnSe6 octahedra. There are a spread of Mn–Se bond distances ranging from 2.64–2.69 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. There are twenty-eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the eighteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-first Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Mn+2.67+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Mn+2.67+ atom.