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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
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.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations