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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Accurate Prediction of Algal Biomass Lipid, Protein, and Carbohydrate Composition with Machine Learning Regression Modelling of Near-IR Spectra

During large scale algal biomass cultivation, it is difficult to reliably control relative composition to target levels. Rapid determination of chemical composition is feasible by using near infrared (NIR) spectral data. We sought to build and improve on reliable high-throughput screening prediction method based on partial least squares regression (PLSR) by the application of artificial neural networks (ANN) and associated optimization strategies. The algal biomass sample set was designed and created in an iterative process of culturing in physiologically diverse conditions at the GAI field site, followed by compositional analyses at NREL. The workflow allowed us to identify gaps in compositional space for informing the subsequent cultivation and sampling efforts and generated a high quality set of 210 unique samples with chemical analysis results, spectral scanning data, and cultivation metadata. We observed a significant improvement in the performance of carbohydrate content predictions using an optimized ANN model compared to PLSR, with > 16% reduction in mean absolute percent error (MAPE) when tested on the same set of reserved data. The optimized ANN models for FAME and protein prediction performed exceptionally well with 5.99% and 5.09% MAPE, respectively. Application of these methods to detection and quantification of minor biomass constituents that are relevant to certain product streams has shown positive preliminary results, opening the possibility for extensions to the outputs of this powerful data type. All models are accompanied by prediction uncertainties and unsupervised spectral outlier detection to alert an operator to unreliable spectral data. These tools can be deployed for rapid determination of algal culture status, and cultivation and biomass quality improvement.

algal biofuels↗
DOE OSTI2020

Materials Data on Tb14(P8Ir11)3 by Materials Project

Tb14(Ir11P8)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.13–3.40 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.16 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.35 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.98–3.36 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.14 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 2.97–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.96–3.13 Å. In the fifth Tb site, Tb is bonded in a 7-coordinate geometry to eight Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.03–3.39 Å. There are a spread of Tb–P bond distances ranging from 2.98–3.16 Å. In the sixth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.37 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.14 Å. In the seventh Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.42 Å. There are a spread of Tb–P bond distances ranging from 3.04–3.14 Å. In the eighth Tb site, Tb is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.04–3.38 Å. There are a spread of Tb–P bond distances ranging from 3.02–3.15 Å. In the ninth Tb site, Tb is bonded to six Ir and six P atoms to form distorted TbP6Ir6 cuboctahedra that share a cornercorner with one IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with two equivalent IrTb3P4Ir5 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 3.01–3.09 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.13 Å. In the tenth Tb site, Tb is bonded to ten Ir and six P atoms to form distorted TbP6Ir10 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with four IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Tb–Ir bond distances ranging from 2.98–3.53 Å. There are a spread of Tb–P bond distances ranging from 2.95–3.12 Å. In the eleventh Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.07 Å. In the twelfth Tb site, Tb is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.14–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.89–3.13 Å. In the thirteenth Tb site, Tb is bonded in a 12-coordinate geometry to nine Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.12–3.28 Å. There are a spread of Tb–P bond distances ranging from 2.91–3.09 Å. In the fourteenth Tb site, Tb is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Tb–Ir bond distances ranging from 3.11–3.37 Å. There are a spread of Tb–P bond distances ranging from 2.88–3.08 Å. There are thirty-three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to four Tb, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.45 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.33–2.45 Å. In the fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.79 Å. There are a spread of Ir–P bond distances ranging from 2.35–2.43 Å. In the fifth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with three IrTb4P4Ir4 cuboctahedra, faces with two equivalent TbP6Ir6 cuboctahedra, and faces with three IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.83 Å. There are a spread of Ir–P bond distances ranging from 2.30–2.61 Å. In the sixth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with seven IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.62 Å. In the seventh Ir site, Ir is bonded in a 10-coordinate geometry to three Tb, three Ir, and four P atoms. There are one shorter (2.73 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.30–2.70 Å. In the eighth Ir site, Ir is bonded to three Tb, five Ir, and four P atoms to form distorted IrTb3P4Ir5 cuboctahedra that share corners with five IrTb4P4Ir4 cuboctahedra, an edgeedge with one IrTb3P4Ir5 cuboctahedra, faces with two equivalent TbP6Ir10 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.76–2.81 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.63 Å. In the ninth Ir site, Ir is bonded in a 11-coordinate geometry to three Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are two shorter (2.45 Å) and two longer (2.51 Å) Ir–P bond lengths. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.62 Å) Ir–P bond lengths. In the eleventh Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, five Ir, and four P atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.63 Å) Ir–P bond lengths. In the thirteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.33–2.35 Å. In the fourteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the fifteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.33 Å. In the sixteenth Ir site, Ir is bonded in a 9-coordinate geometry to six Tb and three P atoms. There are a spread of Ir–P bond distances ranging from 2.30–2.34 Å. In the seventeenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.90 Å. There are a spread of Ir–P bond distances ranging from 2.34–2.51 Å. In the eighteenth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the nineteenth Ir site, Ir is bonded in a 12-coordinate geometry to three Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.28–2.53 Å. In the twentieth Ir site, Ir is bonded in a 12-coordinate geometry to five Tb, three Ir, and four P atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–P bond distances ranging from 2.29–2.50 Å. In the twenty-first Ir site, Ir is bonded in a 12-coordinate geometry to four Tb, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.85 Å. There are a spread of Ir–P bond distances ranging from 2.38–2.49 Å. In the twenty-second Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with six IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.53 Å. In the twenty-third Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share a cornercorner with one TbP6Ir6 cuboctahedra, corners with four IrTb4P4Ir4 cuboctahedra, and faces with two equivalent IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.40–2.53 Å. In the twenty-fourth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with two equivalent TbP6Ir10 cuboctahedra, corners with five IrTb4P4Ir4 cuboctahedra, a faceface with one TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.39–2.52 Å. In the twenty-fifth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. All Ir–Ir bond lengths are 2.81 Å. There are two shorter (2.44 Å) and two longer (2.45 Å) Ir–P bond lengths. In the twenty-sixth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form a mixture of distorted corner and face-sharing IrTb4P4Ir4 cuboctahedra. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ir–P bond lengths. In the twenty-seventh Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with four IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with five IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.46–2.49 Å. In the twenty-eighth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.57 Å. In the twenty-ninth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with six IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir6 cuboctahedra, and faces with six IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond distances ranging from 2.37–2.59 Å. In the thirtieth Ir site, Ir is bonded to four Tb, four Ir, and four P atoms to form distorted IrTb4P4Ir4 cuboctahedra that share corners with eight IrTb4P4Ir4 cuboctahedra, edges with two equivalent TbP6Ir10 cuboctahedra, and faces with seven IrTb4P4Ir4 cuboctahedra. There are a spread of Ir–P bond di

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIr by Materials Project

MgIr is beta Uranium-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg and seven Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.32 Å. There are a spread of Mg–Ir bond distances ranging from 2.80–3.36 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.10 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.70–2.98 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to two Mg and seven Ir atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Ir bond distances ranging from 2.69–3.07 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.59–3.02 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and eleven Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.06 Å. There are a spread of Mg–Ir bond distances ranging from 2.89–3.24 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and twelve Ir atoms. The Mg–Mg bond length is 2.91 Å. There are a spread of Mg–Ir bond distances ranging from 2.91–3.17 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to two Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.81–2.94 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.83–2.98 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.70–3.17 Å. In the eleventh Mg site, Mg is bonded in a 10-coordinate geometry to one Mg and eleven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.97–3.31 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to three Mg and seven Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.62–2.87 Å. There are thirteen inequivalent Ir sites. In the first Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with five IrMg7Ir5 cuboctahedra, edges with five IrMg8Ir4 cuboctahedra, and faces with thirteen IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.53–2.67 Å. In the second Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, edges with five IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.47–2.67 Å. In the third Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, an edgeedge with one IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.55–2.67 Å. In the fourth Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with nine IrMg7Ir5 cuboctahedra, edges with two IrMg7Ir5 cuboctahedra, and faces with nine IrMg8Ir4 cuboctahedra. There are one shorter (2.51 Å) and one longer (2.65 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded in a 11-coordinate geometry to eight Mg and three Ir atoms. The Ir–Ir bond length is 2.49 Å. In the sixth Ir site, Ir is bonded in a 1-coordinate geometry to nine Mg and three Ir atoms. The Ir–Ir bond length is 2.47 Å. In the seventh Ir site, Ir is bonded to eight Mg and four Ir atoms to form distorted IrMg8Ir4 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, an edgeedge with one IrMg8Ir4 cuboctahedra, and faces with twelve IrMg8Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.64 Å. In the eighth Ir site, Ir is bonded in a 9-coordinate geometry to eight Mg and one Ir atom. In the ninth Ir site, Ir is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ir atoms. Both Ir–Ir bond lengths are 2.59 Å. In the tenth Ir site, Ir is bonded to seven Mg and five Ir atoms to form distorted IrMg7Ir5 cuboctahedra that share corners with eight IrMg8Ir4 cuboctahedra, edges with two IrMg7Ir5 cuboctahedra, and faces with eleven IrMg8Ir4 cuboctahedra. The Ir–Ir bond length is 2.67 Å. In the eleventh Ir site, Ir is bonded to eight Mg and four Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrMg8Ir4 cuboctahedra. The Ir–Ir bond length is 2.48 Å. In the twelfth Ir site, Ir is bonded in a 12-coordinate geometry to nine Mg and three Ir atoms. In the thirteenth Ir site, Ir is bonded to eight Mg and four Ir atoms to form a mixture of distorted corner and face-sharing IrMg8Ir4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg8P8Ir23 by Materials Project

Mg8Ir23P8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.80–3.25 Å. There are two shorter (2.74 Å) and two longer (2.83 Å) Mg–P bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.82–3.23 Å. There are two shorter (2.72 Å) and two longer (2.84 Å) Mg–P bond lengths. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.10 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Mg–P bond lengths. In the fourth Mg site, Mg is bonded in a 11-coordinate geometry to nine Ir and four P atoms. There are a spread of Mg–Ir bond distances ranging from 2.77–3.08 Å. There are two shorter (2.78 Å) and two longer (2.79 Å) Mg–P bond lengths. There are thirteen inequivalent Ir sites. In the first Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.73–2.86 Å. Both Ir–P bond lengths are 2.41 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Mg, seven Ir, and two equivalent P atoms. There are a spread of Ir–Ir bond distances ranging from 2.74–2.86 Å. Both Ir–P bond lengths are 2.43 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are a spread of Ir–Ir bond distances ranging from 2.63–2.79 Å. The Ir–P bond length is 2.37 Å. In the fourth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with three equivalent IrMg2PIr9 cuboctahedra, edges with ten IrMg4P2Ir6 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.76 Å. The Ir–P bond length is 2.36 Å. In the fifth Ir site, Ir is bonded in a 10-coordinate geometry to two equivalent Mg, seven Ir, and one P atom. There are two shorter (2.77 Å) and one longer (2.82 Å) Ir–Ir bond lengths. The Ir–P bond length is 2.36 Å. In the sixth Ir site, Ir is bonded to two equivalent Mg, nine Ir, and one P atom to form distorted IrMg2PIr9 cuboctahedra that share corners with five IrMg4P2Ir6 cuboctahedra, edges with six IrMg2PIr9 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.78–2.84 Å. The Ir–P bond length is 2.32 Å. In the seventh Ir site, Ir is bonded in a 11-coordinate geometry to three Mg, six Ir, and two equivalent P atoms. Both Ir–Ir bond lengths are 2.83 Å. Both Ir–P bond lengths are 2.45 Å. In the eighth Ir site, Ir is bonded to three Mg, seven Ir, and two equivalent P atoms to form distorted IrMg3P2Ir7 cuboctahedra that share corners with three equivalent IrMg3P2Ir7 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. There are one shorter (2.67 Å) and two longer (2.78 Å) Ir–Ir bond lengths. Both Ir–P bond lengths are 2.45 Å. In the ninth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.29–2.45 Å. In the tenth Ir site, Ir is bonded in a 12-coordinate geometry to six Mg, three Ir, and three P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. In the eleventh Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted face-sharing IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.34 Å. In the twelfth Ir site, Ir is bonded to four equivalent Mg, six Ir, and two equivalent P atoms to form distorted IrMg4P2Ir6 cuboctahedra that share corners with six equivalent IrMg2PIr9 cuboctahedra, edges with eight IrIr12 cuboctahedra, and faces with ten IrMg4P2Ir6 cuboctahedra. Both Ir–P bond lengths are 2.37 Å. In the thirteenth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share edges with eight IrMg4P2Ir6 cuboctahedra and faces with twelve IrIr12 cuboctahedra. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Mg and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be46Ir7 by Materials Project

Be46Ir7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Ir bond lengths are 2.52 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ir atoms. There are six shorter (2.44 Å) and six longer (2.50 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.52 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.36–2.50 Å. All Be–Ir bond lengths are 2.51 Å. In the fourth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.44–2.50 Å. All Be–Ir bond lengths are 2.52 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.50 Å. All Be–Ir bond lengths are 2.52 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.51 Å. All Be–Ir bond lengths are 2.51 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. All Be–Be bond lengths are 2.13 Å. All Be–Ir bond lengths are 2.44 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.13 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.11 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.15 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.44 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Ir atoms to form distorted BeBe9Ir3 cuboctahedra that share corners with six equivalent BeBe10Ir2 cuboctahedra, edges with six equivalent BeBe9Ir3 cuboctahedra, and faces with ten BeBe10Ir2 cuboctahedra. All Be–Be bond lengths are 2.13 Å. All Be–Ir bond lengths are 2.44 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.29 Å. Both Be–Ir bond lengths are 2.51 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.34 Å. Both Be–Ir bond lengths are 2.51 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ir atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.33 Å. There are one shorter (2.39 Å) and two longer (2.48 Å) Be–Ir bond lengths. In the sixteenth Be site, Be is bonded in a 11-coordinate geometry to nine Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.34 Å. Both Be–Ir bond lengths are 2.51 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ir atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.33 Å. There are one shorter (2.39 Å) and two longer (2.48 Å) Be–Ir bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ir atoms. There are a spread of Be–Be bond distances ranging from 2.07–2.28 Å. Both Be–Ir bond lengths are 2.52 Å. In the nineteenth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Be bond length is 2.18 Å. The Be–Ir bond length is 2.33 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Be bond length is 2.11 Å. The Be–Ir bond length is 2.34 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ir atoms. The Be–Be bond length is 2.10 Å. There are one shorter (2.37 Å) and three longer (2.63 Å) Be–Ir bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Ir bond length is 2.34 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ir atoms. There are one shorter (2.37 Å) and three longer (2.63 Å) Be–Ir bond lengths. In the twenty-fourth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ir atom. The Be–Ir bond length is 2.33 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Ir atoms to form a mixture of distorted edge, corner, and face-sharing BeBe10Ir2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.40 Å) and one longer (2.42 Å) Be–Ir bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Ir atoms to form a mixture of distorted edge, corner, and face-sharing BeBe10Ir2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.40 Å) and one longer (2.41 Å) Be–Ir bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Ir atoms to form a mixture of distorted edge, corner, and face-sharing BeBe10Ir2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.39 Å) and one longer (2.40 Å) Be–Ir bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Ir site, Ir is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Ir site, Ir is bonded in a 12-coordinate geometry to twelve Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5NbIr4O15 by Materials Project

Ba5NbIr4O15 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two equivalent NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three NbO6 octahedra, and faces with four IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with two NbO6 octahedra, and faces with five IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.81–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.07 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.93–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven IrO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Ba–O bond distances ranging from 2.93–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.08 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with six IrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.92–3.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–O bond lengths are 2.02 Å. There are nine inequivalent Ir+3.75+ sites. In the first Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ir–O bond lengths. In the second Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the third Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the fourth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, corners with three NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.05 Å) and three longer (2.06 Å) Ir–O bond lengths. In the fifth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one IrO6 octahedra, corners with two equivalent NbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the sixth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the seventh Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two equivalent IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the eighth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two IrO6 octahedra. All Ir–O bond lengths are 2.06 Å. In the ninth Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ir–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ir+3.75+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom. In the thirtieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ir+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4P7Ir8 by Materials Project

Ca4Ir8P7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to nine Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.24 Å. There are a spread of Ca–P bond distances ranging from 2.99–3.08 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to nine Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.04–3.30 Å. There are two shorter (3.02 Å) and four longer (3.04 Å) Ca–P bond lengths. In the third Ca site, Ca is bonded in a 1-coordinate geometry to seven Ir and seven P atoms. There are a spread of Ca–Ir bond distances ranging from 3.12–3.39 Å. There are a spread of Ca–P bond distances ranging from 2.88–3.28 Å. In the fourth Ca site, Ca is bonded in a 1-coordinate geometry to four Ir and seven P atoms. There are a spread of Ca–Ir bond distances ranging from 3.11–3.43 Å. There are a spread of Ca–P bond distances ranging from 2.75–3.41 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.37 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to three Ca, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.46 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to four Ca, two equivalent Ir, and four P atoms. Both Ir–Ir bond lengths are 2.80 Å. There are a spread of Ir–P bond distances ranging from 2.32–2.43 Å. In the fourth Ir site, Ir is bonded to four Ca, four Ir, and four P atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. There are two shorter (2.79 Å) and two longer (2.81 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.39–2.49 Å. In the fifth Ir site, Ir is bonded in a 9-coordinate geometry to six Ca and three P atoms. There are a spread of Ir–P bond distances ranging from 2.28–2.37 Å. In the sixth Ir site, Ir is bonded to four Ca, four Ir, and four P atoms to form distorted face-sharing IrCa4P4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.82 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.47 Å. In the seventh Ir site, Ir is bonded in a 10-coordinate geometry to four Ca, two equivalent Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.44 Å. In the eighth Ir site, Ir is bonded in a 12-coordinate geometry to four Ca, four Ir, and four P atoms. Both Ir–Ir bond lengths are 2.79 Å. There are a spread of Ir–P bond distances ranging from 2.37–2.48 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the third P site, P is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Ca and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4As7Ir8 by Materials Project

Ca4Ir8As7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to four Ir and seven As atoms. There are a spread of Ca–Ir bond distances ranging from 3.18–3.61 Å. There are a spread of Ca–As bond distances ranging from 2.90–3.58 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to six Ir and seven As atoms. There are a spread of Ca–Ir bond distances ranging from 3.18–3.46 Å. There are a spread of Ca–As bond distances ranging from 3.00–3.45 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to nine Ir and six As atoms. There are a spread of Ca–Ir bond distances ranging from 3.17–3.40 Å. There are two shorter (3.13 Å) and four longer (3.14 Å) Ca–As bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to nine Ir and six As atoms. There are a spread of Ca–Ir bond distances ranging from 3.15–3.34 Å. There are a spread of Ca–As bond distances ranging from 3.10–3.16 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four As atoms. There are one shorter (2.42 Å) and three longer (2.46 Å) Ir–As bond lengths. In the second Ir site, Ir is bonded in a 4-coordinate geometry to three Ca, two equivalent Ir, and four As atoms. Both Ir–Ir bond lengths are 2.88 Å. There are a spread of Ir–As bond distances ranging from 2.43–2.50 Å. In the third Ir site, Ir is bonded in a 10-coordinate geometry to four Ca, two equivalent Ir, and four As atoms. Both Ir–Ir bond lengths are 2.84 Å. There are a spread of Ir–As bond distances ranging from 2.43–2.49 Å. In the fourth Ir site, Ir is bonded to four Ca, four Ir, and four As atoms to form distorted face-sharing IrCa4As4Ir4 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Ir–Ir bond lengths. There are a spread of Ir–As bond distances ranging from 2.51–2.54 Å. In the fifth Ir site, Ir is bonded in a 9-coordinate geometry to six Ca and three As atoms. There are a spread of Ir–As bond distances ranging from 2.39–2.45 Å. In the sixth Ir site, Ir is bonded to four Ca, four Ir, and four As atoms to form distorted face-sharing IrCa4As4Ir4 cuboctahedra. Both Ir–Ir bond lengths are 2.93 Å. There are a spread of Ir–As bond distances ranging from 2.47–2.57 Å. In the seventh Ir site, Ir is bonded in a 7-coordinate geometry to three Ca, two equivalent Ir, and four As atoms. There are a spread of Ir–As bond distances ranging from 2.42–2.49 Å. In the eighth Ir site, Ir is bonded in a 12-coordinate geometry to four Ca, four Ir, and four As atoms. Both Ir–Ir bond lengths are 2.87 Å. There are a spread of Ir–As bond distances ranging from 2.49–2.53 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the second As site, As is bonded in a 7-coordinate geometry to three Ca and four Ir atoms. In the third As site, As is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the fifth As site, As is bonded in a 8-coordinate geometry to four Ca and four Ir atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to four Ca and five Ir atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to four Ca and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ir7 by Materials Project

Ce2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.03–3.37 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Ce–Ir bond distances ranging from 3.08–3.57 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the second Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form IrCe6Ir6 cuboctahedra that share corners with twelve equivalent IrCe5Ir7 cuboctahedra, edges with six equivalent IrCe6Ir6 cuboctahedra, and faces with eighteen equivalent IrCe5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.66–3.08 Å. In the fourth Ir site, Ir is bonded in a 3-coordinate geometry to three equivalent Ce and nine Ir atoms. There are three shorter (2.66 Å) and two longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. Both Ir–Ce bond lengths are 3.33 Å. There are a spread of Ir–Ir bond distances ranging from 2.66–2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Ce and eight Ir atoms to form a mixture of corner, edge, and face-sharing IrCe4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.66 Å. In the seventh Ir site, Ir is bonded to five Ce and seven Ir atoms to form distorted IrCe5Ir7 cuboctahedra that share corners with seventeen IrCe4Ir8 cuboctahedra, edges with eight IrCe4Ir8 cuboctahedra, and faces with fourteen IrCe6Ir6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four Ce and eight Ir atoms to form IrCe4Ir8 cuboctahedra that share corners with sixteen IrCe5Ir7 cuboctahedra, edges with ten IrCe5Ir7 cuboctahedra, and faces with ten IrCe4Ir8 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.68 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ir7 by Materials Project

La2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the third La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.12–3.44 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.14–3.55 Å. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.63 Å) and three longer (2.69 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa5Ir7 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.67 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.67–2.71 Å. In the sixth Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrLa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.71 Å. In the seventh Ir site, Ir is bonded to five La and seven Ir atoms to form distorted IrLa5Ir7 cuboctahedra that share corners with seventeen IrLa6Ir6 cuboctahedra, edges with eight IrLa5Ir7 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.74 Å) Ir–Ir bond lengths. In the eighth Ir site, Ir is bonded to four La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa4Ir8 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are two shorter (2.69 Å) and four longer (2.71 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ir7 by Materials Project

Nd2Ir7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.09–3.38 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. In the sixth Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of Nd–Ir bond distances ranging from 3.11–3.56 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Nd and six equivalent Ir atoms to form IrNd6Ir6 cuboctahedra that share corners with twelve equivalent IrNd5Ir7 cuboctahedra, edges with six equivalent IrNd6Ir6 cuboctahedra, and faces with eighteen equivalent IrNd5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.74 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.64 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Nd and six Ir atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.69 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. Both Ir–Ir bond lengths are 2.69 Å. In the sixth Ir site, Ir is bonded to four equivalent Nd and eight Ir atoms to form a mixture of edge, face, and corner-sharing IrNd4Ir8 cuboctahedra. In the seventh Ir site, Ir is bonded to five Nd and seven Ir atoms to form distorted IrNd5Ir7 cuboctahedra that share corners with seventeen IrNd6Ir6 cuboctahedra, edges with eight IrNd4Ir8 cuboctahedra, and faces with fourteen IrNd6Ir6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4CuIr2O9 by Materials Project

Sr4CuIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.18 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.19 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.12 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. There are six inequivalent Ir+4.50+ sites. In the first Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.14 Å. In the second Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.94–2.15 Å. In the third Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.09 Å. In the fourth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.98–2.10 Å. In the fifth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 2.00–2.12 Å. In the sixth Ir+4.50+ site, Ir+4.50+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are a spread of Ir–O bond distances ranging from 1.99–2.13 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 2.02–2.81 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the eighth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with three OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 45–65°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with five OSr4Ir2 octahedra, an edgeedge with one OSr4CuIr octahedra, and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 31–58°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form distorted OSr4Ir2 octahedra that share corners with two OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms. In the twelfth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Ir+4.50+, and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twentieth O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 28–49°. In the twenty-first O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4Ir2 octahedra and faces with two OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 2–65°. In the twenty-second O2- site, O2- is bonded to four Sr2+, one Ir+4.50+, and one Cu1+ atom to form distorted OSr4CuIr octahedra that share corners with four OSr4CuIr octahedra, an edgeedge with one OSr4Ir2 octahedra, and faces with three OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 5–48°. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ir+4.50+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ir+4.50+, and one Cu1+ atom. In the twenty-fifth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the twenty-sixth O2- site, O2- is bonded to four Sr2+ and two Ir+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 27–59°. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ir+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Ir3 by Materials Project

Mg2Ir3 is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and twelve Ir atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.14 Å. There are a spread of Mg–Ir bond distances ranging from 2.85–3.24 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.95–3.08 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and twelve Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.92–3.09 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.78–2.82 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Ir atoms. There are a spread of Mg–Ir bond distances ranging from 2.81–3.04 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.58–2.71 Å. In the second Ir site, Ir is bonded to seven Mg and five Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg7Ir5 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.53–2.63 Å. In the third Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with ten IrMg7Ir5 cuboctahedra, edges with two equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.67 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to six Mg and six Ir atoms to form IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with six equivalent IrMg6Ir6 cuboctahedra, and faces with nineteen IrMg7Ir5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.71 Å) Ir–Ir bond lengths. In the fifth Ir site, Ir is bonded to six Mg and six Ir atoms to form distorted IrMg6Ir6 cuboctahedra that share corners with twelve IrMg7Ir5 cuboctahedra, edges with four equivalent IrMg6Ir6 cuboctahedra, and faces with eighteen IrMg7Ir5 cuboctahedra. Both Ir–Ir bond lengths are 2.68 Å. In the sixth Ir site, Ir is bonded to six Mg and six Ir atoms to form a mixture of distorted face, edge, and corner-sharing IrMg6Ir6 cuboctahedra. There are one shorter (2.46 Å) and one longer (2.79 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗