Materials Data on Nd2Te(Mo3O23)2 by Materials Project

Abstract

Nd2Te(MoO7)6(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules and one Nd2Te(MoO7)6 ribbon oriented in the (-1, 1, 0) direction. In the Nd2Te(MoO7)6 ribbon, Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.20–2.78 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.51 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.93–1.99 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) O–O bond length. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a linear geometry to one Nd and one Mo atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Nd atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Mo and one Te atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Nd and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Mo atom. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Mo atom.