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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
La2Te(Mo2O11)3O2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one La2Te(Mo2O11)3 framework. In the La2Te(Mo2O11)3 framework, there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.36–2.76 Å. In the second La site, La is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–3.32 Å. There are six 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 1.76–2.30 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 1.74–2.28 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 1.77–2.30 Å. In the fourth 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 1.77–2.30 Å. In the fifth 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 1.71–2.40 Å. In the sixth 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 1.71–2.36 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.22 Å. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Mo and one Te atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo 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 distorted trigonal planar geometry to one La and two Mo atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one La and two Mo atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventeenth O site, O is bonded in a single-bond geometry to one La and one O atom. The O–O bond length is 2.06 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one La atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one La and two O atoms. There is one shorter (1.77 Å) and one longer (2.13 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one O atom. The O–O bond length is 1.72 Å. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two O atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-sixth O site, O is bonded in a distorted water-like geometry to one La and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted water-like geometry to one La and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one La and one Mo atom. In the thirty-second O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-third O site, O is bonded in a bent 120 degrees geometry to two O atoms.