DOI: 10.17188/1285572
title: Materials Data on Nd5(Mo16O27)2 by Materials Project

description: Nd5(Mo16O27)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.26–3.23 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.95 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.50 Å) and two longer (2.53 Å) Nd–O bond lengths. There are sixteen inequivalent Mo sites. In the first 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 2.09–2.14 Å. In the second Mo site, Mo is bonded to six O atoms to form a mixture of corner and edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.99–2.19 Å. In the third 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 2.08–2.18 Å. In the fourth 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 2.09–2.22 Å. In the fifth 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 sixth 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 2.07–2.18 Å. In the seventh Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. In the eighth Mo site, Mo is bonded to six O atoms to form a mixture of corner and edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.03–2.24 Å. In the ninth Mo site, Mo is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.09–2.20 Å. In the tenth 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 2.08–2.20 Å. In the eleventh Mo site, Mo is bonded to five O atoms to form distorted 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 twelfth 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 2.07–2.17 Å. In the thirteenth Mo site, Mo is bonded to five O atoms to form a mixture of corner and edge-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.07–2.25 Å. In the fourteenth 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 1.96–2.19 Å. In the fifteenth Mo site, Mo is bonded in a see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.13 Å. In the sixteenth Mo site, Mo is bonded to five O atoms to form a mixture of distorted corner and edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.22 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two Nd and two Mo atoms to form a mixture of distorted corner and edge-sharing ONd2Mo2 trigonal pyramids. In the second O site, O is bonded in a see-saw-like geometry to four Mo atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Nd and three Mo atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Nd and three Mo atoms. In the fifth O site, O is bonded to one Nd and three Mo atoms to form ONdMo3 trigonal pyramids that share corners with two ONdMo3 tetrahedra, corners with four ONd2Mo2 trigonal pyramids, and an edgeedge with one ONdMo3 trigonal pyramid. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the seventh O site, O is bonded to one Nd and three Mo atoms to form ONdMo3 trigonal pyramids that share corners with three ONdMo3 tetrahedra, corners with two ONdMo3 trigonal pyramids, an edgeedge with one ONdMo3 tetrahedra, and an edgeedge with one ONd2Mo2 trigonal pyramid. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Nd and two Mo atoms. In the ninth O site, O is bonded to one Nd and three Mo atoms to form ONdMo3 trigonal pyramids that share corners with two ONdMo3 tetrahedra, corners with two ONd2Mo2 trigonal pyramids, and an edgeedge with one ONdMo3 trigonal pyramid. In the tenth O site, O is bonded in a T-shaped geometry to three Mo atoms. In the eleventh O site, O is bonded to one Nd and three Mo atoms to form distorted ONdMo3 trigonal pyramids that share a cornercorner with one ONdMo3 tetrahedra, corners with two ONd2Mo2 trigonal pyramids, and an edgeedge with one ONdMo3 trigonal pyramid. In the twelfth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Mo atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three Mo atoms. In the sixteenth O site, O is bonded to one Nd and three Mo atoms to form distorted ONdMo3 trigonal pyramids that share corners with two ONdMo3 tetrahedra, a cornercorner with one ONdMo3 trigonal pyramid, and edges with two ONd2Mo2 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Nd and three Mo atoms. In the eighteenth O site, O is bonded in a see-saw-like geometry to four Mo atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Mo atoms. In the twentieth O site, O is bonded to one Nd and three Mo atoms to form distorted ONdMo3 tetrahedra that share corners with two ONdMo3 tetrahedra, corners with two ONdMo3 trigonal pyramids, and edges with two ONd2Mo2 trigonal pyramids. In the twenty-first O site, O is bonded to one Nd and three Mo atoms to form ONdMo3 tetrahedra that share corners with two ONdMo3 tetrahedra, corners with five ONd2Mo2 trigonal pyramids, and an edgeedge with one ONdMo3 tetrahedra. In the twenty-second O site, O is bonded in a trigonal planar geometry to three Mo atoms. In the twenty-third O site, O is bonded to one Nd and three Mo atoms to form ONdMo3 tetrahedra that share corners with two ONdMo3 tetrahedra and corners with three ONd2Mo2 trigonal pyramids. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Nd and three Mo atoms. In the twenty-fifth O site, O is bonded to one Nd and three Mo atoms to form ONdMo3 tetrahedra that share corners with four ONdMo3 tetrahedra, corners with three ONd2Mo2 trigonal pyramids, and an edgeedge with one ONdMo3 tetrahedra. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three Mo atoms.