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Results for “As-Mo-O”

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoAsO5 by Materials Project

MoAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mo5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.64–1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo5+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Mo3(AsO4)4 (SG:14) by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on MoAs2O7 (SG:14) by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3As2O15 by Materials Project

Mo3As2O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.70–2.24 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and corners with three AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.71–2.20 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 1.71–2.23 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three MoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. 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 150 degrees geometry to one Mo and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mo and one As atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Mo and one As atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. 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 bent 150 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on MoAsO6 by Materials Project

(Mo2As2O9)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four trioxidane molecules and two Mo2As2O9 ribbons oriented in the (0, 0, 1) direction. In each Mo2As2O9 ribbon, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.17 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.17 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.81–1.89 Å. In the second As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.82–1.87 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a trigonal planar geometry to two Mo and one As atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two As atoms. 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 bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Mo and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗