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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb(SiIr)2 by Materials Project

TbIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Tb–Ir bond lengths are 3.23 Å. All Tb–Si bond lengths are 3.14 Å. Ir is bonded to four equivalent Tb and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing IrTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiIr)2 by Materials Project

NdIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.18 Å. Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Ir3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiIr)2 by Materials Project

Ho(IrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Ho–Ir bond lengths are 3.22 Å. All Ho–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Ho and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiIr)2 by Materials Project

NdIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Nd–Si bond lengths are 3.27 Å. Ir3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ir–Si bond lengths are 2.42 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SiIr)2 by Materials Project

NdIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.20 Å) and four longer (3.22 Å) Nd–Si bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.46 Å. In the second Ir3+ site, Ir3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.42 Å) and four longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Nd2+ and four equivalent Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Nd2+ and five Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SiIr)2 by Materials Project

SmIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.19 Å) and four longer (3.20 Å) Sm–Si bond lengths. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing IrSi4 tetrahedra. All Ir–Si bond lengths are 2.45 Å. In the second Ir3+ site, Ir3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.40 Å) and four longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Sm2+ and five Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiIr)2 by Materials Project

TbIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.15 Å) and four longer (3.26 Å) Tb–Ir bond lengths. There are four shorter (3.17 Å) and four longer (3.19 Å) Tb–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Tb and four equivalent Si atoms to form distorted IrTb4Si4 tetrahedra that share corners with twelve equivalent SiTb4Ir4 tetrahedra, edges with two equivalent SiTb4Ir4 tetrahedra, edges with four equivalent IrTb4Si4 tetrahedra, and faces with four equivalent IrTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Tb and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Tb and four equivalent Ir atoms to form distorted SiTb4Ir4 tetrahedra that share corners with twelve equivalent IrTb4Si4 tetrahedra, edges with two equivalent IrTb4Si4 tetrahedra, edges with four equivalent SiTb4Ir4 tetrahedra, and faces with four equivalent SiTb4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(SiIr)2 by Materials Project

Th(IrSi)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ir and eight equivalent Si atoms. There are four shorter (3.27 Å) and four longer (3.29 Å) Th–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.29 Å) Th–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and four equivalent Si atoms. All Ir–Si bond lengths are 2.43 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and four equivalent Si atoms. All Ir–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Th and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(SiIr)2 by Materials Project

DyIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.14 Å) and four longer (3.25 Å) Dy–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Dy–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Dy and four equivalent Si atoms to form distorted IrDy4Si4 tetrahedra that share corners with twelve equivalent SiDy4Ir4 tetrahedra, edges with two equivalent SiDy4Ir4 tetrahedra, edges with four equivalent IrDy4Si4 tetrahedra, and faces with four equivalent IrDy4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Dy and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Dy and four equivalent Ir atoms to form distorted SiDy4Ir4 tetrahedra that share corners with twelve equivalent IrDy4Si4 tetrahedra, edges with two equivalent IrDy4Si4 tetrahedra, edges with four equivalent SiDy4Ir4 tetrahedra, and faces with four equivalent SiDy4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SiIr)3 by Materials Project

La2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2(IrSi)3 ribbon oriented in the (0, 0, 1) direction. La is bonded in a linear geometry to one Ir and one Si atom. The La–Ir bond length is 2.22 Å. The La–Si bond length is 2.96 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one La and one Si atom. The Ir–Si bond length is 2.30 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.27 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a linear geometry to one La and one Ir atom. In the second Si site, Si is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SiIr)2 by Materials Project

SmIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Sm–Si bond lengths are 3.26 Å. Ir3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ir–Si bond lengths are 2.42 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Sm2+ and four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SiIr)2 by Materials Project

YIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Y–Ir bond lengths are 3.24 Å. All Y–Si bond lengths are 3.25 Å. Ir is bonded in a 9-coordinate geometry to four equivalent Y, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.61 Å. All Ir–Si bond lengths are 2.40 Å. Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(SiIr)2 by Materials Project

Th(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.19 Å) and four longer (3.29 Å) Th–Ir bond lengths. There are four shorter (3.21 Å) and four longer (3.23 Å) Th–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Th and four equivalent Si atoms to form distorted IrTh4Si4 tetrahedra that share corners with twelve equivalent SiTh4Ir4 tetrahedra, edges with two equivalent SiTh4Ir4 tetrahedra, edges with four equivalent IrTh4Si4 tetrahedra, and faces with four equivalent IrTh4Si4 tetrahedra. All Ir–Si bond lengths are 2.47 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Th and five Si atoms. There are one shorter (2.42 Å) and four longer (2.45 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Th and four equivalent Ir atoms to form distorted SiTh4Ir4 tetrahedra that share corners with twelve equivalent IrTh4Si4 tetrahedra, edges with two equivalent IrTh4Si4 tetrahedra, edges with four equivalent SiTh4Ir4 tetrahedra, and faces with four equivalent SiTh4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiIr)2 by Materials Project

CeIr2Si2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight Ir and eight equivalent Si atoms. There are four shorter (3.24 Å) and four longer (3.26 Å) Ce–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.31 Å) Ce–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. The Ir–Ir bond length is 2.65 Å. All Ir–Si bond lengths are 2.42 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce, one Ir, and four equivalent Si atoms. All Ir–Si bond lengths are 2.42 Å. Si is bonded in a 4-coordinate geometry to four equivalent Ce and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(SiIr)2 by Materials Project

Ho(IrSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.13 Å) and four longer (3.25 Å) Ho–Ir bond lengths. There are four shorter (3.16 Å) and four longer (3.18 Å) Ho–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Ho and four equivalent Si atoms to form distorted IrHo4Si4 tetrahedra that share corners with twelve equivalent SiHo4Ir4 tetrahedra, edges with two equivalent SiHo4Ir4 tetrahedra, edges with four equivalent IrHo4Si4 tetrahedra, and faces with four equivalent IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.37 Å) and four longer (2.42 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Ho and four equivalent Ir atoms to form distorted SiHo4Ir4 tetrahedra that share corners with twelve equivalent IrHo4Si4 tetrahedra, edges with two equivalent IrHo4Si4 tetrahedra, edges with four equivalent SiHo4Ir4 tetrahedra, and faces with four equivalent SiHo4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials

Grazing-incidence wide-angle X-ray scattering (GIWAXS) has become an increasingly popular technique for quantitative structural characterization and comparison of thin films. For this purpose, accurate intensity normalization and peak position determination are crucial. At present, few tools exist to estimate the uncertainties of these measurements. Here, a simulation package is introduced called GIWAXS-SIIRkit , where SIIR stands for scattering intensity, indexing and refraction. Furthermore, the package contains several tools that are freely available for download and can be executed in MATLAB. The package includes three functionalities: estimation of the relative scattering intensity and the corresponding uncertainty based on experimental setup and sample dimensions; extraction and indexing of peak positions to approximate the crystal structure of organic materials starting from calibrated GIWAXS patterns; and analysis of the effects of refraction on peak positions. Additionally, each tool is based on a graphical user interface and designed to have a short learning curve. A user guide is provided with detailed usage instruction, tips for adding functionality and customization, and exemplary files.

36 MATERIALS SCIENCE↗