DOI: 10.17188/1320025
title: Materials Data on AlMo3Se2ClO8 by Materials Project

description: Mo3AlSe2O8Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- and two Cl1- atoms to form distorted MoCl2O4 octahedra that share corners with two equivalent MoCl2O4 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Mo–O bond distances ranging from 2.04–2.20 Å. There are one shorter (2.80 Å) and one longer (2.81 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.15 Å. In the third Mo6+ site, Mo6+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. In the fourth Mo6+ site, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.00–2.36 Å. In the fifth Mo6+ site, Mo6+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.97–2.38 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- and two Cl1- atoms to form distorted MoCl2O4 octahedra that share corners with two equivalent MoCl2O4 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Mo–O bond distances ranging from 2.08–2.24 Å. There are one shorter (2.68 Å) and one longer (2.77 Å) Mo–Cl bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two MoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two MoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Al–O bond distances ranging from 1.80–2.11 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.81 Å) Se–O bond length. In the second Se2- site, Se2- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.82 Å) Se–O bond length. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mo6+ and one Al3+ atom to form distorted corner-sharing OAlMo3 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Al3+, and one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Al3+, and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Se2- atom. In the seventh O2- site, O2- is bonded to three Mo6+ and one Al3+ atom to form distorted corner-sharing OAlMo3 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Al3+, and one Se2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Se2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Al3+, and one Se2- atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mo6+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mo6+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Se2- atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Al3+, and one Se2- atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Al3+, and one Se2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ atoms.