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DOE OSTI2020

Materials Data on Te4Mo2Ru by Materials Project

Mo2RuTe4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.87 Å. In the second Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.87 Å. In the third Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.86 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.88 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.67–2.83 Å. In the second Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.65–2.83 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Mo3+ and two Ru2+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo3+ and one Ru2+ atom. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo3+ and two Ru2+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16(Mo3Ru)3 by Materials Project

Te16(Mo3Ru)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo+2.89+ sites. In the first Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the second Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.84 Å. In the third Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.76–2.88 Å. In the fourth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.85 Å. In the fifth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.88 Å. In the sixth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.84 Å. In the seventh Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.86 Å. In the eighth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the ninth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.88 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.66–2.83 Å. In the second Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share corners with four MoTe5 square pyramids and edges with five MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.68–2.81 Å. In the third Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.65–2.82 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.89+ and two Ru2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two Mo+2.89+ and one Ru2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Mo+2.89+ and two Ru2+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the seventh Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.89+ and two Ru2+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms.

36 MATERIALS SCIENCE↗