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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cs3Mo2Cl9 by Materials Project

Cs3Mo2Cl9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are six shorter (3.67 Å) and six longer (3.79 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Cl bond distances ranging from 3.66–4.00 Å. Mo3+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent CsCl12 cuboctahedra, faces with seven CsCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Mo–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MoCl6 by Materials Project

Cs2MoCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Mo–Cl bond lengths are 2.40 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Mo4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMo3Cl7 by Materials Project

CsMo3Cl7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (3.66 Å) and three longer (3.74 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six MoCl5 square pyramids and faces with six MoCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.73–4.14 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗