Materials Data on La(Mo4O7)2 by Materials Project

Abstract

LaMo8O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.91 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.69 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.27–3.09 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.90 Å. In the fifth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.92 Å. There are forty-eight inequivalent Mo+3.12+ sites. In the first Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 2.13–2.16 Å. In the second Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–O bond distances ranging from 2.11–2.17 Å. In the third Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 2.11–2.18 Å. In the fourth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the fifth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 2.11–2.19 Å. In the sixth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mo–O bond distances ranging from 2.11–2.19 Å. In the seventh Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–O bond distances ranging from 2.13–2.16 Å. In the eighth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.12–2.20 Å. In the ninth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. In the tenth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Mo–O bond distances ranging from 1.99–2.16 Å. In the eleventh Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the twelfth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the thirteenth Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.26 Å. In the fourteenth Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.25 Å. In the fifteenth Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.24 Å. In the sixteenth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mo–O bond distances ranging from 2.09–2.18 Å. In the seventeenth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.95–2.23 Å. In the eighteenth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Mo–O bond distances ranging from 2.11–2.18 Å. In the nineteenth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the twentieth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.99–2.22 Å. In the twenty-first Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.00–2.17 Å. In the twenty-second Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.08–2.19 Å. In the twenty-third Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the twenty-fourth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with six MoO5 square pyramids, and edges with two MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the twenty-fifth Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with three MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mo–O bond distances ranging from 2.12–2.24 Å. In the twenty-sixth Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mo–O bond distances ranging from 2.01–2.18 Å. In the twenty-seventh Mo+3.12+ site, Mo+3.12+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, and edges with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mo–O bond distances ranging from 2.00–2.17 Å. In the twenty-eighth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Mo–O bond distances ranging from 2.14–2.24 Å. In the twenty-ninth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Mo–O bond distances ranging from 2.10–2.22 Å. In the thirtieth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO6 octahedra, corners with six MoO5 square pyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Mo–O bond distances ranging from 2.11–2.25 Å. In the thirty-first Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form distorted MoO5 square pyramids that share corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.86–2.15 Å. In the thirty-second Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the thirty-third Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids and edges with two MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.04–2.20 Å. In the thirty-fourth Mo+3.12+ site, Mo+3.12+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with three MoO6 octahedra and corners with six MoO5 square pyrami