SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
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.
Mg(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight 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 52–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, and edges with six MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the third 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 53–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the sixth 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 2.04–2.20 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent 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 2.04–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 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 MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. In the second 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 tetrahedra, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are two shorter (2.17 Å) and four longer (2.18 Å) Mo–O bond lengths. In the third 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 42–74°. There are a spread of Mo–O bond distances ranging from 2.02–2.52 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 three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mo–O bond distances ranging from 2.05–2.22 Å. In the sixth Mo3+ site, Mo3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent 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 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 51–61°. There are a spread of Mo–O bond distances ranging from 1.99–2.04 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent 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 2.11–2.21 Å. In the tenth Mo3+ site, Mo3+ is bonded in a trigonal planar geometry to three O2- atoms. All Mo–O bond lengths are 2.01 Å. In the eleventh 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 2.12–2.17 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 47–66°. There are a spread of Mo–O bond distances ranging from 1.98–2.35 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four 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 rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted 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 3-coordinate geometry to one Mg2+ and two equivalent Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral 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 one Mg2+ and three Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three 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 two Mg2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo3+ atoms. 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 in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Mo3+ atoms.
Zn(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.09–2.12 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are three shorter (2.09 Å) and one longer (2.12 Å) Mo–O bond lengths. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are three shorter (2.10 Å) and one longer (2.11 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.18 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Mo–O bond distances ranging from 2.08–2.14 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three MoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with six MoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Mo–O bond distances ranging from 2.09–2.13 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.19 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are three shorter (2.09 Å) and one longer (2.13 Å) Mo–O bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Zn–O bond distances ranging from 2.05–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Zn–O bond distances ranging from 2.05–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.21 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.14–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.13–2.21 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.15–2.23 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mo3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mo3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mo3+ and one Zn2+ atom.
Ca(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.32 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.38 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.37 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 three CaO4 tetrahedra, corners with three MoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.24 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.25 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.21 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Mo–O bond distances ranging from 2.06–2.33 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.19–2.21 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.20 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.23 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.23 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.23 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mo–O bond distances ranging from 2.05–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form a mixture of edge and corner-sharing OCaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form OCaMo3 trigonal pyramids that share corners with three OMo4 trigonal pyramids and an edgeedge with one OCaMo3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.
Li2MoO4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. All Mo–O bond lengths are 1.80 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. All Mo–O bond lengths are 1.80 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom.
Ca(MoO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ca–O bond distances ranging from 2.19–2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.48 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 CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the second Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Mo–O bond distances ranging from 1.99–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.28 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the fifth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.16–2.26 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–77°. There are a spread of Mo–O bond distances ranging from 2.09–2.25 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.36 Å. In the ninth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the tenth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.32 Å. In the eleventh Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Mo–O bond distances ranging from 2.07–2.26 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Mo–O bond distances ranging from 1.98–2.04 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 Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.
MoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.97–2.27 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.93–2.25 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.28 Å. In the fourth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.93 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the sixth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Mo–O bond distances ranging from 1.95–2.04 Å. In the seventh Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Mo–O bond distances ranging from 1.80–1.93 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the ninth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.19 Å. In the tenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mo–O bond distances ranging from 1.89–2.01 Å. In the eleventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. In the twelfth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.25 Å. In the thirteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five MoO4 tetrahedra and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.88–2.24 Å. In the fourteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mo–O bond distances ranging from 1.82–1.95 Å. In the fifteenth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MoO4 tetrahedra and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.24 Å. In the sixteenth Mo4+ site, Mo4+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Mo–O bond distances ranging from 1.95–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mo4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two Mo4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo4+ atoms.
NdY3(Mo4O15)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.36–2.45 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.39 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form YO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.28–2.41 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid and corners with three YO7 pentagonal bipyramids. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent NdO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one NdO7 pentagonal bipyramid, corners with two equivalent YO7 pentagonal bipyramids, and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.90 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three YO7 pentagonal bipyramids and a cornercorner with one MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.91 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms.
Mg5V2(MoO8)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eleven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.06–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.04 Å) and four longer (2.19 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two MoO4 tetrahedra, corners with four VO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra and faces with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three VO4 tetrahedra, corners with three MoO4 tetrahedra, and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.15 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with two VO4 tetrahedra, corners with four MoO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three VO4 tetrahedra, corners with three MoO4 tetrahedra, and a faceface with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–59°. There is one shorter (1.73 Å) and three longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with five MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–59°. There are a spread of V–O bond distances ranging from 1.74–1.78 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of V–O bond distances ranging from 1.74–1.79 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with three MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one V5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one V5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one V5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Mo6+ atom.
K2Sc2Mo(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.31 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.48 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.37 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.23 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.17 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.17 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.11 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of Mo–O bond distances ranging from 1.77–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There is one shorter (1.77 Å) and three longer (1.79 Å) Mo–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sc3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom.
Mo3Cu12S5O36 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–59°. There are a spread of Mo–O bond distances ranging from 1.76–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–58°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. There are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with two MoO4 tetrahedra, corners with two SO4 tetrahedra, edges with two CuO6 octahedra, and edges with two CuO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cu–O bond distances ranging from 1.89–2.29 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one MoO4 tetrahedra, corners with three SO4 tetrahedra, edges with two CuO6 octahedra, and edges with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cu–O bond distances ranging from 1.91–2.40 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.87–2.40 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.30 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MoO4 tetrahedra, corners with three SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.88–2.27 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two MoO4 tetrahedra, corners with three SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.89–2.26 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.52 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.60 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MoO4 tetrahedra, corners with two SO4 tetrahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.54 Å. In the tenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four SO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are five inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–57°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five CuO6 octahedra and corners with two CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–55°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Cu2+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom.