Materials Data on Sc2Re3Si4 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192171· OSTI ID:1192171

Sc2Re3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sc3+ is bonded to seven Si4- atoms to form ScSi7 pentagonal bipyramids that share corners with four equivalent ReSi6 octahedra, corners with six equivalent ScSi7 pentagonal bipyramids, corners with five equivalent ReSi6 pentagonal pyramids, edges with three equivalent ScSi7 pentagonal bipyramids, edges with two equivalent ReSi6 pentagonal pyramids, faces with two equivalent ReSi6 octahedra, faces with two equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. There are two inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to six Si4- atoms to form ReSi6 octahedra that share corners with four equivalent ReSi6 octahedra, corners with eight equivalent ScSi7 pentagonal bipyramids, corners with six equivalent ReSi6 pentagonal pyramids, faces with four equivalent ScSi7 pentagonal bipyramids, and faces with four equivalent ReSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.52–2.63 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to six Si4- atoms to form distorted ReSi6 pentagonal pyramids that share corners with three equivalent ReSi6 octahedra, corners with five equivalent ScSi7 pentagonal bipyramids, corners with four equivalent ReSi6 pentagonal pyramids, edges with two equivalent ScSi7 pentagonal bipyramids, edges with four equivalent ReSi6 pentagonal pyramids, faces with two equivalent ReSi6 octahedra, and faces with four equivalent ScSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Re–Si bond distances ranging from 2.42–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Sc3+, five Re+3.33+, and one Si4- atom. The Si–Si bond length is 2.56 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four Re+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: 1192171
• Report Number(s): mp-16794
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Re-Sc-Si
Sc2Re3Si4
crystal structure