DOI: 10.17188/1285570
title: Materials Data on Pr5(Mo16O27)2 by Materials Project

description: Pr5(Mo16O27)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.29–3.20 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.94 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Pr–O bond lengths. There are sixteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.24 Å. In the second Mo site, Mo is bonded to five O atoms to form 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 2.08–2.17 Å. In the third Mo site, Mo is bonded to six O atoms to form a mixture of edge and corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the fourth Mo site, Mo is bonded in a see-saw-like geometry to four O atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Mo–O bond lengths. In the fifth Mo site, Mo is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.08–2.21 Å. In the sixth Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share corners with six MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.08–2.17 Å. In the seventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra, corners with four MoO5 square pyramids, corners with three MoO5 trigonal bipyramids, 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 2.07–2.20 Å. In the eighth Mo site, Mo is bonded to five O atoms to form MoO5 trigonal bipyramids that share corners with two MoO6 octahedra and corners with seven MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Mo–O bond distances ranging from 2.10–2.14 Å. In the ninth Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share corners with four MoO5 square pyramids, corners with two equivalent MoO5 trigonal bipyramids, and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.20 Å. In the tenth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.12–2.19 Å. In the eleventh Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of Mo–O bond distances ranging from 2.07–2.16 Å. In the twelfth Mo site, Mo is bonded to six O atoms to form a mixture of edge and corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.03–2.23 Å. In the thirteenth Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with four MoO5 square pyramids, corners with two MoO5 trigonal bipyramids, and an edgeedge with one MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Mo–O bond distances ranging from 2.06–2.18 Å. In the fourteenth Mo site, Mo is bonded to five O atoms to form MoO5 trigonal bipyramids that share corners with six 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 2.13–2.19 Å. In the fifteenth Mo site, Mo is bonded to five O atoms to form a mixture of edge and corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.21 Å. In the sixteenth Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra, corners with five MoO5 square pyramids, a cornercorner with one MoO5 trigonal bipyramid, and an edgeedge with one MoO5 square pyramid. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the second O site, O is bonded to one Pr and three Mo atoms to form a mixture of distorted edge and corner-sharing OPrMo3 trigonal pyramids. In the third O site, O is bonded in a 4-coordinate geometry to three Mo atoms. In the fourth O site, O is bonded to one Pr and three Mo atoms to form a mixture of edge and corner-sharing OPrMo3 trigonal pyramids. In the fifth O site, O is bonded in a see-saw-like geometry to four Mo atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded to one Pr and three Mo atoms to form a mixture of edge and corner-sharing OPrMo3 trigonal pyramids. In the eighth O site, O is bonded to one Pr and three Mo atoms to form corner-sharing OPrMo3 tetrahedra. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the tenth O site, O is bonded to one Pr and three Mo atoms to form a mixture of edge and corner-sharing OPrMo3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Mo atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Mo atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three Mo atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three Mo atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Pr and three Mo atoms. In the sixteenth O site, O is bonded to one Pr and three Mo atoms to form a mixture of edge and corner-sharing OPrMo3 tetrahedra. In the seventeenth O site, O is bonded in a see-saw-like geometry to four Mo atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Pr and two Mo atoms. In the nineteenth O site, O is bonded in a distorted see-saw-like geometry to two Pr and two Mo atoms. In the twentieth O site, O is bonded to one Pr and three Mo atoms to form a mixture of distorted edge and corner-sharing OPrMo3 tetrahedra. In the twenty-first O site, O is bonded to one Pr and three Mo atoms to form a mixture of distorted edge and corner-sharing OPrMo3 trigonal pyramids. In the twenty-second O site, O is bonded in a T-shaped geometry to three Mo atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to one Pr and three Mo atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to three Mo atoms. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one Pr and three Mo atoms. In the twenty-sixth O site, O is bonded to one Pr and three Mo atoms to form a mixture of edge and corner-sharing OPrMo3 tetrahedra. In the twenty-seventh O site, O is bonded in a 4-coordinate geometry to three Mo atoms.