Materials Data on Sc2Si4Mo3 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655048· OSTI ID:1655048

Sc2Mo3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ is bonded to seven Si4- atoms to form distorted ScSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and faces with three equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sc–Si bond distances ranging from 2.70–2.92 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–Si bond distances ranging from 2.57–2.75 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with three equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with three equivalent ScSi7 pentagonal bipyramids, and a faceface with one MoSi6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Mo–Si bond distances ranging from 2.50–2.63 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, six Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four Mo+3.33+, and one Si4- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1655048
• Report Number(s): mp-1195505
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-Sc-Si
Sc2Si4Mo3
crystal structure