Materials Data on Si5Ir4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1697318· OSTI ID:1697318

Ir4Si5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 pentagonal bipyramids that share corners with two equivalent IrSi7 pentagonal bipyramids, corners with four equivalent IrSi6 pentagonal pyramids, edges with nine IrSi7 pentagonal bipyramids, and a faceface with one IrSi6 pentagonal pyramid. There are a spread of Ir–Si bond distances ranging from 2.43–2.69 Å. In the second Ir3+ site, Ir3+ is bonded to six Si+2.40- atoms to form distorted IrSi6 pentagonal pyramids that share corners with six equivalent IrSi6 octahedra, corners with four equivalent IrSi7 pentagonal bipyramids, edges with four equivalent IrSi7 pentagonal bipyramids, edges with two equivalent IrSi6 pentagonal pyramids, a faceface with one IrSi6 octahedra, and a faceface with one IrSi7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ir–Si bond distances ranging from 2.35–2.49 Å. In the third Ir3+ site, Ir3+ is bonded to six Si+2.40- atoms to form distorted IrSi6 octahedra that share corners with six equivalent IrSi7 pentagonal bipyramids, corners with six equivalent IrSi6 pentagonal pyramids, edges with six equivalent IrSi6 octahedra, a faceface with one IrSi7 pentagonal bipyramid, and a faceface with one IrSi6 pentagonal pyramid. There are a spread of Ir–Si bond distances ranging from 2.41–2.58 Å. In the fourth Ir3+ site, Ir3+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 pentagonal bipyramids that share corners with six equivalent IrSi6 octahedra, corners with two equivalent IrSi7 pentagonal bipyramids, edges with five IrSi7 pentagonal bipyramids, edges with four equivalent IrSi6 pentagonal pyramids, and a faceface with one IrSi6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ir–Si bond distances ranging from 2.32–2.74 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Ir3+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Ir3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir3+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to six Ir3+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded to four Ir3+ atoms to form a mixture of distorted edge and corner-sharing SiIr4 tetrahedra.

• 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: 1697318
• Report Number(s): mp-1189696
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-Si
Si5Ir4
crystal structure