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DOE OSTI2020

Materials Data on Ba24In19N11 by Materials Project

Ba24In19N11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.81–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.07 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are one shorter (2.70 Å) and two longer (3.01 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.73–4.07 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.11 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are two shorter (2.74 Å) and one longer (3.11 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a distorted bent 120 degrees geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.79–3.94 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.87 Å. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.82–4.14 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ba–N bond lengths. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.84–4.06 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.12 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.11 Å. There are a spread of Ba–N bond distances ranging from 2.74–2.82 Å. In the tenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.76–3.93 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Ba–N bond lengths. In the eleventh Ba site, Ba is bonded in a distorted bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.77–3.91 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.19 Å. There are a spread of Ba–N bond distances ranging from 2.75–2.86 Å. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.75–4.12 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.14 Å. In the fourteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.86–4.13 Å. There are one shorter (2.68 Å) and two longer (2.78 Å) Ba–N bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–2.84 Å. In the sixteenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two equivalent N atoms. There are a spread of Ba–In bond distances ranging from 3.81–3.93 Å. Both Ba–N bond lengths are 2.69 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are a spread of In–In bond distances ranging from 3.09–3.27 Å. In the second In site, In is bonded in a distorted q6 geometry to six Ba and five In atoms. There are two shorter (3.22 Å) and one longer (3.26 Å) In–In bond lengths. In the third In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with three equivalent NBa6 octahedra, edges with six NBa6 octahedra, and faces with two equivalent InBa6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of In–In bond distances ranging from 3.13–3.30 Å. In the fourth In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with four NBa6 octahedra, edges with six NBa6 octahedra, and faces with three InBa6In6 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of In–In bond distances ranging from 3.17–3.26 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to six Ba and six In atoms. In the sixth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.05–3.09 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are two shorter (3.13 Å) and one longer (3.31 Å) In–In bond lengths. In the eighth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) In–In bond lengths. In the ninth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. The In–In bond length is 3.09 Å. In the tenth In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. In the eleventh In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. In the twelfth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (3.02 Å) and two longer (3.21 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are one shorter (3.01 Å) and one longer (3.16 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are nine inequivalent N sites. In the first N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. In the second N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with two equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the third N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, edges with two equivalent InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. In the fourth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with four equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the fifth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four equivalent InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. In the sixth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, an edgeedge with one InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. In the seventh N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with five InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the eighth N site, N is bonded to six Ba atoms to form a mixture of face and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. In the ninth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with three InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba19(InN)9 by Materials Project

Ba19(InN)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.74–4.04 Å. There are a spread of Ba–N bond distances ranging from 2.78–3.12 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.96–4.04 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. In the third Ba site, Ba is bonded to five N atoms to form edge-sharing BaN5 square pyramids. There are a spread of Ba–N bond distances ranging from 2.62–3.07 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (4.01 Å) and one longer (4.03 Å) Ba–In bond lengths. There are one shorter (2.69 Å) and two longer (2.71 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.68–4.08 Å. There are one shorter (2.58 Å) and one longer (2.65 Å) Ba–N bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.92 Å. There are a spread of Ba–N bond distances ranging from 2.71–2.87 Å. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.76–4.05 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.14 Å. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.21–4.30 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.95 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. Both Ba–In bond lengths are 4.02 Å. There are one shorter (2.68 Å) and two longer (2.71 Å) Ba–N bond lengths. In the tenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.93 Å. There are a spread of Ba–N bond distances ranging from 2.70–2.87 Å. In the eleventh Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.38 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.06 Å. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.94–4.06 Å. There are two shorter (2.77 Å) and one longer (2.82 Å) Ba–N bond lengths. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.19–4.30 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.95 Å. In the fourteenth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.07 Å. There are one shorter (2.50 Å) and one longer (2.75 Å) Ba–N bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.94 Å. There are a spread of Ba–N bond distances ranging from 2.69–2.89 Å. In the sixteenth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.96–4.03 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. In the seventeenth Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.86–4.25 Å. Both Ba–N bond lengths are 2.67 Å. In the eighteenth Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.70–4.20 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the nineteenth Ba site, Ba is bonded in a 3-coordinate geometry to one In and three N atoms. The Ba–In bond length is 3.92 Å. There are a spread of Ba–N bond distances ranging from 2.69–2.88 Å. In the twentieth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.98–4.05 Å. There are a spread of Ba–N bond distances ranging from 2.77–2.81 Å. In the twenty-first Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.25 Å. Both Ba–N bond lengths are 2.67 Å. In the twenty-second Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.71–4.18 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twenty-third Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.83–4.04 Å. There are one shorter (2.61 Å) and one longer (2.67 Å) Ba–N bond lengths. In the twenty-fourth Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.20–4.31 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.98 Å. In the twenty-fifth Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.71–4.20 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twenty-sixth Ba site, Ba is bonded in a distorted L-shaped geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.05 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Ba–N bond lengths. In the twenty-seventh Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Ba–In bond lengths. There are two shorter (2.68 Å) and one longer (2.87 Å) Ba–N bond lengths. In the twenty-eighth Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.37 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.04 Å. In the twenty-ninth Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.39 Å. There are a spread of Ba–N bond distances ranging from 2.67–3.05 Å. In the thirtieth Ba site, Ba is bonded in a 3-coordinate geometry to two In and three N atoms. There are one shorter (3.70 Å) and one longer (3.71 Å) Ba–In bond lengths. There are two shorter (2.68 Å) and one longer (2.87 Å) Ba–N bond lengths. In the thirty-first Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.66–4.07 Å. There are one shorter (2.50 Å) and one longer (2.75 Å) Ba–N bond lengths. In the thirty-second Ba site, Ba is bonded in an L-shaped geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.70–4.17 Å. There are one shorter (2.67 Å) and one longer (2.71 Å) Ba–N bond lengths. In the thirty-third Ba site, Ba is bonded in a rectangular see-saw-like geometry to one In and four N atoms. The Ba–In bond length is 4.38 Å. There are a spread of Ba–N bond distances ranging from 2.66–3.07 Å. In the thirty-fourth Ba site, Ba is bonded in a distorted L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.81–4.04 Å. There are one shorter (2.61 Å) and one longer (2.67 Å) Ba–N bond lengths. In the thirty-fifth Ba site, Ba is bonded to five N atoms to form edge-sharing BaN5 square pyramids. There are a spread of Ba–N bond distances ranging from 2.62–3.07 Å. In the thirty-sixth Ba site, Ba is bonded in a distorted L-shaped geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.67–4.05 Å. There are one shorter (2.79 Å) and one longer (2.80 Å) Ba–N bond lengths. In the thirty-seventh Ba site, Ba is bonded in a 3-coordinate geometry to three In and three N atoms. There are a spread of Ba–In bond distances ranging from 4.18–4.29 Å. There are a spread of Ba–N bond distances ranging from 2.74–3.00 Å. In the thirty-eighth Ba site, Ba is bonded in an L-shaped geometry to four In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.68–4.09 Å. There are one shorter (2.58 Å) and one longer (2.65 Å) Ba–N bond lengths. There are eighteen inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.01–3.29 Å. In the second In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.13 Å. In the third In site, In is bonded in a 9-coordinate geometry to eight Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.01–3.21 Å. In the fourth In site, In is bonded in a 9-coordinate geometry to eight Ba and three In atoms. There are two shorter (3.02 Å) and one longer (3.21 Å) In–In bond lengths. In the fifth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.13 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.06–3.13 Å. In the seventh In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.28 Å. In the eighth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.12 Å. In the ninth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are one shorter (3.02 Å) and one longer (3.22 Å) In–In bond lengths. In the tenth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. There are one shorter (3.22 Å) and one longer (3.29 Å) In–In bond lengths. In the eleventh In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. The In–In bond length is 3.23 Å. In the twelfth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. The In–In bond length is 3.28 Å. In the thirteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. In the fourteenth In site, In is bonded in a 9-coordinate geometry to five Ba and four In atoms. In the fifteenth In site, In is bonded in a 9-coordinate geometry to six Ba and three In atoms. In the sixteenth In site, In is bonded in a 12-coordinate geometry to ten Ba and two In atoms. In the seventeenth In site, In is bonded in a 12-coordinate geometry to ten Ba and two In atoms. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are eighteen inequivalent N sites. In the first N site, N is bonded to six Ba atoms to form a mixture of face and edge-sharing NBa6 octahedra. In the second N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 5–49°. In the third N site, N is bonded to six Ba atoms to form a mixture of face, edge, and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 23°. In the fourth N site, N is bonded to six Ba atoms to form a mixture of face and edge-sharing NBa6 octahedra. In the fifth N site, N is bonded to six Ba atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 5–50°. In the sixth N site, N is bonded to six Ba atoms to form a mixture of

36 MATERIALS SCIENCE↗