Materials Data on Na2In2Mo5O16 by Materials Project

Abstract

Na2In2Mo5O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.55 Å) and three longer (2.59 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.22 Å) and three longer (2.45 Å) Na–O bond lengths. There are four inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is one shorter (1.73 Å) and three longer (1.85 Å) Mo–O bond length. In the second Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four InO6 octahedra and edges with four equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four InO6 octahedra and edges with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 Å. In the fourth Mo+5.20+ site, Mo+5.20+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is one shorter (1.76 Å) and three longer (1.83 Å) Mo–O bond length. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.19 Å) and three longer (2.20 Å) In–O bond lengths. In the second In2+ site, In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO6 octahedra and corners with three equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.18 Å) and three longer (2.26 Å) In–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.20+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.20+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and one Mo+5.20+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo+5.20+, and one In2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo+5.20+ and one In2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+5.20+ and one In2+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, two Mo+5.20+, and one In2+ atom to form a mixture of distorted edge and corner-sharing ONaInMo2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Na1+, two equivalent Mo+5.20+, and one In2+ atom to form a mixture of distorted edge and corner-sharing ONaInMo2 tetrahedra.