DOI: 10.17188/1321902
title: Materials Data on Mg(MoO2)2 by Materials Project

description: Mg(MoO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MoO4 tetrahedra, corners with two MoO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MoO4 tetrahedra, corners with three MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one MoO4 tetrahedra, corners with four MoO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MoO4 tetrahedra, corners with two MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.17–2.22 Å. In the second Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Mo–O bond distances ranging from 2.01–2.35 Å. In the third Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with two equivalent MoO4 tetrahedra, corners with two MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.16 Å. In the fifth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra, corners with three MoO4 trigonal pyramids, edges with two equivalent MoO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.22 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form distorted MoO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–72°. There are a spread of Mo–O bond distances ranging from 1.99–2.65 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra, corners with three MoO4 trigonal pyramids, edges with two equivalent MoO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one MoO4 tetrahedra, corners with four MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.17–2.19 Å. In the ninth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Mo–O bond distances ranging from 2.02–2.30 Å. In the tenth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one MoO4 tetrahedra, corners with four MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.21 Å. In the eleventh Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–72°. There are a spread of Mo–O bond distances ranging from 2.08–2.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted corner-sharing OMgMo3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and two Mo3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Mo2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted OMgMo3 trigonal pyramids that share corners with two OMgMo3 tetrahedra, corners with four OMo4 trigonal pyramids, and an edgeedge with one OMg2Mo2 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mo3+ atoms to form a mixture of distorted corner and edge-sharing OMo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted OMgMo3 tetrahedra that share a cornercorner with one OMgMo3 tetrahedra, corners with two OMo4 trigonal pyramids, an edgeedge with one OMgMo3 tetrahedra, and an edgeedge with one OMo4 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mo3+ atoms to form distorted OMgMo3 tetrahedra that share a cornercorner with one OMgMo3 tetrahedra, corners with two OMo4 trigonal pyramids, an edgeedge with one OMgMo3 tetrahedra, and an edgeedge with one OMo4 trigonal pyramid.