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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoNCl3 by Materials Project

MoNCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one MoNCl3 cluster. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.13 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.28–2.37 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.30–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2NCl7 by Materials Project

Mo2NCl7 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two Mo2NCl7 ribbons oriented in the (1, 1, 0) direction. there are four inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.85 Å. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.72 Å. There are a spread of Mo–Cl bond distances ranging from 2.26–2.83 Å. In the third Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 1.99 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.50 Å. In the fourth Mo5+ site, Mo5+ is bonded to one N3- and five Cl1- atoms to form distorted face-sharing MoNCl5 octahedra. The Mo–N bond length is 2.00 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo5+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo5+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo5+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2NCl8 by Materials Project

Mo2NCl8 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Mo2NCl8 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.11 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. In the third Mo+5.50+ site, Mo+5.50+ is bonded in a 1-coordinate geometry to one N3- and five Cl1- atoms. The Mo–N bond length is 1.71 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.94 Å. In the fourth Mo+5.50+ site, Mo+5.50+ is bonded to one N3- and five Cl1- atoms to form corner-sharing MoNCl5 octahedra. The corner-sharing octahedral tilt angles are 51°. The Mo–N bond length is 2.12 Å. There are a spread of Mo–Cl bond distances ranging from 2.27–2.60 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Mo+5.50+ atoms. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the eighth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo+5.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Mo+5.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo+5.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(NCl2)3 by Materials Project

(MoCl6)2(N2)3 crystallizes in the tetragonal P4_2/m space group. The structure is zero-dimensional and consists of six ammonia molecules and two hexachloromolybdenum molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2(NCl3)3 by Materials Project

Mo2(NCl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent NCl12 cuboctahedra, faces with seven NCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to twelve Cl1- atoms to form NCl12 cuboctahedra that share corners with twelve NCl12 cuboctahedra, faces with six equivalent NCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are a spread of N–Cl bond distances ranging from 3.46–3.63 Å. In the second N1- site, N1- is bonded to twelve Cl1- atoms to form distorted NCl12 cuboctahedra that share corners with nine NCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven NCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of N–Cl bond distances ranging from 3.45–3.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(NCl3)2 by Materials Project

MoCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexachloromolybdenum molecules.

36 MATERIALS SCIENCE↗