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Materials Data on Ba3Sr5Co2(CuO4)6 by Materials Project

Ba3Sr5Co2(CuO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to two Ba, two Sr, and two equivalent Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two equivalent Co atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Br2Cl)2 by Materials Project

Ba3(Br2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.75 Å. Both Ba–Cl bond lengths are 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.13–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.69 Å. All Ba–Cl bond lengths are 3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.74 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ba–Cl bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.68 Å. All Ba–Cl bond lengths are 3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.41–3.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.62 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.63 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.61 Å. There are one shorter (3.14 Å) and one longer (3.26 Å) Ba–Cl bond lengths. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the eighth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMgBO3F by Materials Project

BaMgBO3F crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.18 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 Å. There are a spread of Ba–F bond distances ranging from 2.80–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.96 Å. There are one shorter (2.94 Å) and one longer (2.96 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.11 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.37 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.17 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.14 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.24 Å. There are one shorter (2.94 Å) and one longer (3.07 Å) Ba–F bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.90 Å. There are a spread of Ba–F bond distances ranging from 2.84–3.12 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.88 Å. There are a spread of Ba–F bond distances ranging from 2.79–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.88 Å. There are one shorter (2.86 Å) and one longer (3.00 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.71–2.85 Å. The Ba–F bond length is 2.89 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.36 Å. There are one shorter (2.90 Å) and one longer (3.18 Å) Ba–F bond lengths. There are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 1.97–2.26 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Mg–O bond distances ranging from 2.01–2.21 Å. There are one shorter (2.07 Å) and one longer (2.09 Å) Mg–F bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Mg–O bond distances ranging from 1.99–2.23 Å. There are one shorter (2.04 Å) and one longer (2.12 Å) Mg–F bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Mg–O bond distances ranging from 1.99–2.21 Å. There are one shorter (2.05 Å) and one longer (2.13 Å) Mg–F bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mg–O bond distances ranging from 1.96–2.25 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Mg–F bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Mg–F bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Mg–O bond distances ranging from 1.96–2.24 Å. There are one shorter (2.06 Å) and one longer (2.08 Å) Mg–F bond lengths. In the ninth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Mg–O bond distances ranging from 2.00–2.21 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Mg–F bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of Mg–O bond distances ranging from 1.95–2.27 Å. There are one shorter (2.09 Å) and one longer (2.11 Å) Mg–F bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. There are one shorter (2.04 Å) and one longer (2.15 Å) Mg–F bond lengths. In the twelfth Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form corner-sharing MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 6–23°. There are a spread of Mg–O bond distances ranging from 1.99–2.20 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Mg–F bond lengths. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Mg2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Mg2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two Mg2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Mg2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Mg2+, and one B3+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Re3O22 by Materials Project

Ba10Re3O22 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.93 Å. In the third Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.38 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.17 Å. In the fifth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.22 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in an octahedral geometry to six O atoms. There is two shorter (1.90 Å) and four longer (1.91 Å) Re–O bond length. In the second Re site, Re is bonded in an octahedral geometry to six O atoms. There are a spread of Re–O bond distances ranging from 1.87–1.94 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to four Ba and one Re atom. In the third O site, O is bonded to four Ba and one Re atom to form distorted OBa4Re trigonal bipyramids that share corners with two equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, corners with three equivalent OBa4Re trigonal bipyramids, and edges with two equivalent OBa6 octahedra. In the fourth O site, O is bonded in a distorted single-bond geometry to five Ba and one Re atom. In the fifth O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with two equivalent OBa6 octahedra, corners with four equivalent OBa4Re square pyramids, an edgeedge with one OBa6 octahedra, edges with two equivalent OBa4Re square pyramids, edges with four equivalent OBa4 tetrahedra, and edges with two equivalent OBa4Re trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the sixth O site, O is bonded to four Ba atoms to form distorted OBa4 tetrahedra that share corners with four equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, corners with two equivalent OBa4Re trigonal bipyramids, edges with four equivalent OBa6 octahedra, and an edgeedge with one OBa4 tetrahedra. In the seventh O site, O is bonded to four Ba and one Re atom to form distorted OBa4Re square pyramids that share corners with two equivalent OBa6 octahedra, corners with two equivalent OBa4Re square pyramids, corners with two equivalent OBa4 tetrahedra, a cornercorner with one OBa4Re trigonal bipyramid, an edgeedge with one OBa6 octahedra, edges with two equivalent OBa4Re square pyramids, and a faceface with one OBa4Re square pyramid. The corner-sharing octahedra tilt angles range from 29–47°. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba21Ge2O5 by Materials Project

Ba21Ge2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Ba, one Ge, and one O atom. There are two shorter (4.69 Å) and one longer (4.89 Å) Ba–Ba bond lengths. The Ba–Ge bond length is 3.95 Å. The Ba–O bond length is 2.72 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Ge and three O atoms. Both Ba–Ge bond lengths are 3.77 Å. There are one shorter (2.69 Å) and two longer (2.86 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. All Ba–Ba bond lengths are 4.61 Å. In the fourth Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. Ge is bonded to twelve Ba atoms to form GeBa12 cuboctahedra that share corners with six equivalent GeBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, faces with three equivalent GeBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent GeBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8B5N10F by Materials Project

Ba8(BN2)5F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.85–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.10 Å. The Ba–F bond length is 2.71 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.19 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.23 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.76–3.15 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.09 Å. In the tenth Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Ba–N bond distances ranging from 2.81–2.88 Å. There are one shorter (2.71 Å) and one longer (2.78 Å) Ba–F bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded to four N3- and two equivalent F1- atoms to form BaN4F2 octahedra that share corners with two equivalent BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.82–2.85 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Ba–F bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.86–2.95 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing BaN5F octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ba–N bond distances ranging from 2.82–2.97 Å. The Ba–F bond length is 2.69 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form BaN5F octahedra that share a cornercorner with one BaN5F octahedra and edges with six BaN4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ba–N bond distances ranging from 2.82–2.91 Å. The Ba–F bond length is 2.71 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to five N3- and one F1- atom to form distorted BaN5F octahedra that share corners with three BaN4F2 octahedra and edges with two equivalent BaN5F octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ba–N bond distances ranging from 2.78–3.11 Å. The Ba–F bond length is 2.69 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.24 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to six N3- atoms to form edge-sharing BaN6 octahedra. There are a spread of Ba–N bond distances ranging from 2.82–3.03 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the fifth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the sixth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.35 Å. In the seventh B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.36 Å) B–N bond length. In the eighth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) B–N bond length. In the ninth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the tenth B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are twenty inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the ninth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eleventh N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the twelfth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fifteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the sixteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the seventeenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the eighteenth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the nineteenth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the twentieth N3- site, N3- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba21Si2O5 by Materials Project

Ba21Si2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. There are four shorter (4.61 Å) and twelve longer (4.91 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded in a single-bond geometry to three Ba, one Si, and one O atom. Both Ba–Ba bond lengths are 4.70 Å. The Ba–Si bond length is 3.92 Å. The Ba–O bond length is 2.72 Å. In the third Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Si and three O atoms. Both Ba–Si bond lengths are 3.76 Å. There are one shorter (2.68 Å) and two longer (2.85 Å) Ba–O bond lengths. Si is bonded to twelve Ba atoms to form SiBa12 cuboctahedra that share corners with six equivalent SiBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, faces with three equivalent SiBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent SiBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaRe2O9 by Materials Project

BaRe2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.26 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. All Re–O bond lengths are 1.75 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.78 Å. In the fourth Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.75 Å) and one longer (1.76 Å) Re–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Re atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Re atom. In the eleventh O site, O is bonded in a single-bond geometry to one Re atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the thirteenth O site, O is bonded in a water-like geometry to two Ba atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Re atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one Re atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5P3O13 by Materials Project

Ba5P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.06 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.11 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form face-sharing OBa6 octahedra. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnO5 by Materials Project

BaZnO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.35 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.42 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.80–1.87 Å. In the second Zn site, Zn is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.81–1.90 Å. In the third Zn site, Zn is bonded in a distorted linear geometry to three O atoms. There are two shorter (1.78 Å) and one longer (2.63 Å) Zn–O bond lengths. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 4-coordinate geometry to two Ba and two O atoms. Both O–O bond lengths are 1.35 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ba and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zn, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one Zn atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Zn atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ba and one Zn atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ba and one Zn atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In13Ir4 by Materials Project

Ba2Ir4In13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to four Ir and twelve In atoms. There are two shorter (3.80 Å) and two longer (4.03 Å) Ba–Ir bond lengths. There are a spread of Ba–In bond distances ranging from 3.64–4.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Ba–In bond distances ranging from 3.45–3.90 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.94 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.88 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.67–2.90 Å. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.66–2.97 Å. There are thirteen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Ba and three Ir atoms. In the second In site, In is bonded in a distorted linear geometry to two equivalent Ba and two Ir atoms. In the third In site, In is bonded in a 3-coordinate geometry to two equivalent Ba, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and seven In atoms. There are a spread of In–In bond distances ranging from 3.21–3.38 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ba and two equivalent Ir atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ba, four Ir, and one In atom. In the seventh In site, In is bonded in a distorted linear geometry to two Ba, two Ir, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom. The In–In bond length is 2.94 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to three equivalent Ba, three Ir, and two equivalent In atoms. In the tenth In site, In is bonded in a 2-coordinate geometry to three Ir and two equivalent In atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the twelfth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and two In atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPO4 by Materials Project

BaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.33 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.22 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.42 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5LaSi6 by Materials Project

Ba5LaSi6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.48–3.55 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.49–3.82 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.52 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.46–3.93 Å. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.54 Å. La is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of La–Si bond distances ranging from 3.19–3.23 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ba, two equivalent La, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.46 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Ba and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Ba, two equivalent La, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ni6N7 by Materials Project

Ba8Ni6N7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are two shorter (2.78 Å) and one longer (2.81 Å) Ba–N bond lengths. In the second Ba site, Ba is bonded in a distorted trigonal planar geometry to three N atoms. There are one shorter (2.72 Å) and two longer (2.82 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.87–3.07 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.75–3.15 Å. In the fifth Ba site, Ba is bonded in a 4-coordinate geometry to four N atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) Ni–N bond length. In the second Ni site, Ni is bonded in a distorted linear geometry to two N atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Ni–N bond length. In the third Ni site, Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.75 Å) and one longer (1.77 Å) Ni–N bond length. There are five inequivalent N sites. In the first N site, N is bonded to four Ba and two Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–68°. In the second N site, N is bonded in a distorted linear geometry to four Ba and two equivalent Ni atoms. In the third 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 57–72°. In the fourth N site, N is bonded to four Ba and two equivalent Ni atoms to form distorted corner-sharing NBa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 16–72°. In the fifth N site, N is bonded to four Ba and two Ni atoms to form distorted NBa4Ni2 octahedra that share corners with six NBa4Ni2 octahedra and edges with three NBa6 octahedra. The corner-sharing octahedra tilt angles range from 16–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZnBi2 by Materials Project

BaZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.62 Å) and four longer (3.72 Å) Ba–Bi bond lengths. Zn is bonded to four Bi atoms to form a mixture of edge and corner-sharing ZnBi4 tetrahedra. All Zn–Bi bond lengths are 2.90 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the eighth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Zn atoms. All Bi–Zn bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Al5Sn by Materials Project

Ba5Al5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to seven Ba, six Al, and three equivalent Sn atoms. There are a spread of Ba–Ba bond distances ranging from 3.81–4.46 Å. There are three shorter (3.74 Å) and three longer (3.78 Å) Ba–Al bond lengths. All Ba–Sn bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba, nine Al, and one Sn atom. There are three shorter (3.52 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Sn bond length is 3.67 Å. In the third Ba site, Ba is bonded to six equivalent Ba, two equivalent Al, and three equivalent Sn atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent SnBa11 trigonal bipyramids, faces with three equivalent SnBa11 trigonal bipyramids, and faces with six equivalent BaBa6Al2Sn3 trigonal bipyramids. Both Ba–Al bond lengths are 3.61 Å. All Ba–Sn bond lengths are 3.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. Sn is bonded to eleven Ba atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent BaBa6Al2Sn3 trigonal bipyramids, faces with three equivalent BaBa6Al2Sn3 trigonal bipyramids, and faces with six equivalent SnBa11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11In6O3 by Materials Project

Ba11In6O3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted single-bond geometry to five In and one O atom. There are a spread of Ba–In bond distances ranging from 3.60–3.86 Å. The Ba–O bond length is 2.82 Å. In the second Ba site, Ba is bonded in a distorted bent 150 degrees geometry to three In and two equivalent O atoms. There are two shorter (3.61 Å) and one longer (3.63 Å) Ba–In bond lengths. Both Ba–O bond lengths are 2.85 Å. In the third Ba site, Ba is bonded in a linear geometry to four equivalent In and two O atoms. There are two shorter (3.89 Å) and two longer (3.90 Å) Ba–In bond lengths. There are one shorter (2.74 Å) and one longer (2.80 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a linear geometry to four equivalent In and two equivalent O atoms. All Ba–In bond lengths are 3.80 Å. Both Ba–O bond lengths are 2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Ba and one In atom. The In–In bond length is 3.17 Å. In the second In site, In is bonded in a 10-coordinate geometry to seven Ba and three In atoms. The In–In bond length is 2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4H2O by Materials Project

Ba8Bi4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ba–Bi bond lengths are 3.73 Å. Both Ba–O bond lengths are 2.66 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to five Bi and one O atom. There are one shorter (3.69 Å) and four longer (3.81 Å) Ba–Bi bond lengths. The Ba–O bond length is 3.26 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to five Bi and one H atom. There are one shorter (3.58 Å) and four longer (3.83 Å) Ba–Bi bond lengths. The Ba–H bond length is 2.67 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent H atoms. All Ba–Bi bond lengths are 3.80 Å. All Ba–H bond lengths are 2.78 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. H is bonded to five Ba atoms to form a mixture of distorted edge and corner-sharing HBa5 trigonal bipyramids. O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗