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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiIr by Materials Project

IrSi is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, corner, and face-sharing IrSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ir–Si bond distances ranging from 2.43–2.56 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si4Ir3 by Materials Project

Ir3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.33–2.69 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ir–Si bond distances ranging from 2.35–2.51 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.42–2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing SiIr4 tetrahedra. In the second Si site, Si is bonded in a 6-coordinate geometry to six Ir atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ir atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiIr3 by Materials Project

Ir3Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Ir–Si bond lengths are 2.64 Å. In the second Ir site, Ir is bonded in a distorted water-like geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si5Ir3 by Materials Project

Ir3Si5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.37–2.52 Å. In the second Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to seven Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.35–3.08 Å. In the third Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.84 Å. In the fourth Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.70 Å. In the fifth Ir4+ site, Ir4+ is bonded to six Si+2.40- atoms to form distorted corner-sharing IrSi6 octahedra. There are a spread of Ir–Si bond distances ranging from 2.37–2.50 Å. In the sixth Ir4+ site, Ir4+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 hexagonal pyramids that share corners with three equivalent IrSi6 octahedra and an edgeedge with one IrSi7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ir–Si bond distances ranging from 2.40–2.52 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four Ir4+ and one Si+2.40- atom. The Si–Si bond length is 2.63 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to five Ir4+ and one Si+2.40- atom. In the fourth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the sixth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and one Si+2.40- atom. In the ninth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to five Ir4+ and three Si+2.40- atoms. The Si–Si bond length is 2.71 Å. In the tenth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ir by Materials Project

IrSi3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir4+ is bonded in a 5-coordinate geometry to eleven Si+1.33- atoms. There are a spread of Ir–Si bond distances ranging from 2.49–2.80 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ir4+ atoms. In the second Si+1.33- site, Si+1.33- is bonded in a trigonal planar geometry to three equivalent Ir4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3Ir by Materials Project

IrSi3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ir4+ is bonded in a 9-coordinate geometry to nine equivalent Si+1.33- atoms. There are three shorter (2.51 Å) and six longer (2.64 Å) Ir–Si bond lengths. Si+1.33- is bonded in a 7-coordinate geometry to three equivalent Ir4+ and four equivalent Si+1.33- atoms. There are two shorter (2.38 Å) and two longer (2.40 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiIr2 by Materials Project

Ir2Si is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.47–2.91 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to five equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.93 Å. Si is bonded in a 10-coordinate geometry to ten Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Ir3 by Materials Project

Ir3Si2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to six equivalent Ir and five Si atoms. All Ir–Ir bond lengths are 2.75 Å. There are three shorter (2.33 Å) and two longer (2.72 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 11-coordinate geometry to five Ir and six Si atoms. There are one shorter (2.54 Å) and one longer (2.91 Å) Ir–Ir bond lengths. There are three shorter (2.65 Å) and three longer (2.75 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to nine Ir atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2Ir by Materials Project

IrSi2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Si atoms. All Ir–Si bond lengths are 2.48 Å. Si is bonded to four equivalent Ir atoms to form a mixture of edge and corner-sharing SiIr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiIr2 by Materials Project

Ir2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ir and five equivalent Si atoms to form a mixture of distorted corner and face-sharing IrSi5Ir6 trigonal bipyramids. All Ir–Ir bond lengths are 2.79 Å. There are three shorter (2.42 Å) and two longer (2.75 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Ir and six equivalent Si atoms. Both Ir–Ir bond lengths are 2.75 Å. All Ir–Si bond lengths are 2.79 Å. Si is bonded in a 11-coordinate geometry to eleven Ir atoms.

36 MATERIALS SCIENCE↗