Materials Data on MoN2Cl5O by Materials Project
MoOCl5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four nsc209800 molecules.
36 MATERIALS SCIENCE↗
SEARCH · Engineering Papers
Results for “Cl-Mo-N-O”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Materials Data on Mo2N5Cl9O 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↗
Materials Data on Mo6N2Cl14O by Materials Project
Mo6N2OCl14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one OCl6 pentagonal pyramid and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.56 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.57 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share corners with two equivalent OCl6 pentagonal pyramids and edges with four MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.56 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.15 Å) and two longer (3.38 Å) N–Cl bond lengths. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (3.49 Å) and two longer (3.55 Å) N–Cl bond lengths. O2- is bonded to six Cl1- atoms to form distorted OCl6 pentagonal pyramids that share corners with six MoCl5 square pyramids and edges with two equivalent OCl6 pentagonal pyramids. There are four shorter (3.28 Å) and two longer (3.54 Å) O–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and three N3- atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo+3.67+ and two equivalent O2- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.67+, one N3-, and one O2- atom.
36 MATERIALS SCIENCE↗
Materials Data on Mo2N5Cl9O by Materials Project
Mo2N5OCl9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form corner-sharing MoCl5 square pyramids. There are four shorter (2.35 Å) and one longer (2.40 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded to five Cl1- atoms to form distorted corner-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.27–2.71 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The N–O bond length is 3.36 Å. There are a spread of N–Cl bond distances ranging from 3.43–3.69 Å. In the second N+0.20- site, N+0.20- is bonded in a 1-coordinate geometry to one O2- and eight Cl1- atoms. The N–O bond length is 3.04 Å. There are a spread of N–Cl bond distances ranging from 3.26–3.77 Å. In the third N+0.20- site, N+0.20- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.26–3.59 Å. O2- is bonded in a single-bond geometry to three N+0.20- and one Cl1- atom. The O–Cl bond length is 1.54 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N+0.20- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and three N+0.20- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N+0.20- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo6+ and four N+0.20- atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Mo6+, four N+0.20-, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and five N+0.20- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and three N+0.20- atoms.
36 MATERIALS SCIENCE↗