DOI: 10.17188/1739747
title: Materials Data on Nd16(Mo3O8)7 by Materials Project

description: Nd16(Mo3O8)7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Nd sites. In the first Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.97 Å. In the third 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 2.40–3.02 Å. In the fourth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the fifth Nd site, Nd is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.73 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.26–3.09 Å. In the seventh Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.34–3.18 Å. In the eighth Nd site, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.67 Å. There are eleven inequivalent Mo sites. In the first Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–O bond distances ranging from 2.01–2.13 Å. In the second Mo site, Mo is bonded to five O atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–O bond distances ranging from 1.99–2.11 Å. In the third 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 2.07–2.20 Å. In the fourth 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 1.99–2.14 Å. In the fifth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.14 Å. In the sixth Mo site, Mo is bonded to five O atoms to form corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.02–2.15 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 and corners with three MoO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–O bond distances ranging from 2.04–2.18 Å. In the eighth 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 2.06–2.17 Å. In the ninth 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 2.03–2.16 Å. In the tenth Mo site, Mo is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 2.09–2.18 Å. In the eleventh Mo site, Mo is bonded to six O atoms to form corner-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.07–2.10 Å. There are twenty-eight inequivalent O sites. In the first O site, O is bonded to two Nd and two Mo atoms to form ONd2Mo2 trigonal pyramids that share corners with two equivalent ONd2Mo3 square pyramids, corners with five ONd3Mo tetrahedra, a cornercorner with one ONd2Mo2 trigonal pyramid, an edgeedge with one ONd3Mo tetrahedra, and an edgeedge with one ONd2Mo2 trigonal pyramid. In the second O site, O is bonded to two Nd and two Mo atoms to form ONd2Mo2 trigonal pyramids that share a cornercorner with one ONd2Mo3 square pyramid, corners with five ONd3Mo tetrahedra, a cornercorner with one ONd2Mo2 trigonal pyramid, and an edgeedge with one ONd2Mo2 trigonal pyramid. In the third O site, O is bonded in a 2-coordinate geometry to one Nd and two Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to four Nd and one Mo atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mo atoms. In the sixth O site, O is bonded to two Nd and two Mo atoms to form distorted ONd2Mo2 trigonal pyramids that share corners with five ONd3Mo tetrahedra, a cornercorner with one ONd2Mo2 trigonal pyramid, an edgeedge with one ONd2Mo3 square pyramid, an edgeedge with one ONd2Mo2 tetrahedra, and an edgeedge with one ONd2Mo2 trigonal pyramid. In the seventh O site, O is bonded to two Nd and two Mo atoms to form ONd2Mo2 trigonal pyramids that share corners with five ONd4 tetrahedra, a cornercorner with one ONd2Mo2 trigonal pyramid, an edgeedge with one ONd2Mo3 square pyramid, and an edgeedge with one ONd2Mo2 trigonal pyramid. In the eighth O site, O is bonded to two Nd and two Mo atoms to form a mixture of distorted edge and corner-sharing ONd2Mo2 tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to one Nd and three Mo atoms. In the tenth O site, O is bonded to two Nd and three Mo atoms to form distorted ONd2Mo3 square pyramids that share corners with two ONd2Mo2 tetrahedra, corners with three ONd2Mo2 trigonal pyramids, edges with three ONd3Mo tetrahedra, and edges with two ONd2Mo2 trigonal pyramids. In the eleventh O site, O is bonded to three Nd and one Mo atom to form distorted ONd3Mo tetrahedra that share corners with four ONd4 tetrahedra, corners with four ONd2Mo2 trigonal pyramids, an edgeedge with one ONd2Mo3 square pyramid, and edges with two ONd3Mo tetrahedra. In the twelfth O site, O is bonded to three Nd and one Mo atom to form ONd3Mo tetrahedra that share corners with five ONd4 tetrahedra, a cornercorner with one ONd2Mo2 trigonal pyramid, an edgeedge with one ONd2Mo3 square pyramid, an edgeedge with one ONd3Mo tetrahedra, and an edgeedge with one ONd2Mo2 trigonal pyramid. In the thirteenth O site, O is bonded to four Nd atoms to form distorted ONd4 tetrahedra that share corners with eight ONd3Mo tetrahedra, corners with five ONd2Mo2 trigonal pyramids, and an edgeedge with one ONd2Mo3 square pyramid. In the fourteenth O site, O is bonded to four Nd atoms to form ONd4 tetrahedra that share corners with nine ONd3Mo tetrahedra and corners with three ONd2Mo2 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Nd and two Mo atoms. In the sixteenth O site, O is bonded to two Nd and two Mo atoms to form distorted ONd2Mo2 tetrahedra that share corners with four ONd4 tetrahedra, a cornercorner with one ONd2Mo2 trigonal pyramid, and edges with two ONd2Mo2 tetrahedra. In the seventeenth O site, O is bonded to two Nd and two Mo atoms to form distorted ONd2Mo2 tetrahedra that share a cornercorner with one ONd2Mo3 square pyramid, corners with four ONd4 tetrahedra, corners with two ONd2Mo2 trigonal pyramids, and an edgeedge with one ONd2Mo2 tetrahedra. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Nd and two Mo atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mo atoms. In the twentieth O site, O is bonded to two Nd and two Mo atoms to form distorted corner-sharing ONd2Mo2 tetrahedra. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two Nd and two Mo atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two Mo atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Nd and two Mo atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to two Nd and three Mo atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Nd and three Mo atoms. In the twenty-sixth O site, O is bonded to three Nd and one Mo atom to form ONd3Mo tetrahedra that share a cornercorner with one ONd2Mo3 square pyramid, corners with seven ONd3Mo tetrahedra, corners with two ONd2Mo2 trigonal pyramids, and an edgeedge with one ONd3Mo tetrahedra. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to three Nd and one Mo atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Mo atoms.