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DOE OSTI2020

Materials Data on Ba6La2Co4O15 by Materials Project

Ba6La2Co4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.76 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.35 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.76 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.71 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.88–2.27 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–68°. There are a spread of Co–O bond distances ranging from 1.80–2.01 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–65°. There is two shorter (1.81 Å) and two longer (1.92 Å) Co–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+, two equivalent La3+, and one Co3+ atom to form distorted OBa3La2Co octahedra that share corners with two equivalent OBa3La2Co octahedra and a faceface with one OBa4LaCo octahedra. The corner-sharing octahedral tilt angles are 33°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the third O2- site, O2- is bonded to four Ba2+, one La3+, and one Co3+ atom to form distorted face-sharing OBa4LaCo octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent La3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Pr2Fe4O15 by Materials Project

Ba6Pr2Fe4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.30 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six FeO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.59–2.78 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.89 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent FeO6 octahedra and faces with three FeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.29 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.72 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–67°. There are a spread of Fe–O bond distances ranging from 1.86–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–68°. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Pr3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Pr3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, two equivalent Pr3+, and one Fe3+ atom to form distorted OBa3Pr2Fe octahedra that share corners with two equivalent OBa3Pr2Fe octahedra and faces with two OBa4PrFe octahedra. The corner-sharing octahedral tilt angles are 33°. In the fourteenth O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Fe3+ atom to form distorted OBa4PrFe octahedra that share corners with two equivalent OBa4PrFe octahedra and faces with two OBa3Pr2Fe octahedra. The corner-sharing octahedral tilt angles are 34°. In the fifteenth O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Fe3+ atom to form distorted OBa4PrFe octahedra that share corners with two equivalent OBa4PrFe octahedra and faces with two OBa3Pr2Fe octahedra. The corner-sharing octahedral tilt angles are 34°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30CuO32 by Materials Project

BaMg30CuO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.41 Å) and two longer (2.43 Å) Ba–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent CuO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.90–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.20 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.32 Å) Cu–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form OMg5Cu octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30CrO32 by Materials Project

BaMg30CrO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.39 Å) and four longer (2.42 Å) Ba–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.92–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.18 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.16–2.18 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.16–2.18 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.94 Å) and four longer (2.28 Å) Cr–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Mg2+ and one Cr2+ atom to form OMg5Cr octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.17 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh O2- site, O2- is bonded to one Ba2+, four equivalent Mg2+, and one Cr2+ atom to form OBaMg4Cr octahedra that share corners with six OBaMg4Cr octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg4Cr octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.23 Å) and two longer (2.24 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Zn(BO3)2 by Materials Project

Ba2Zn(BO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three ZnO4 tetrahedra and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Ba–O bond distances ranging from 2.61–2.88 Å. In the third Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share corners with two equivalent ZnO4 tetrahedra, an edgeedge with one BaO6 pentagonal pyramid, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO7 hexagonal pyramids and a cornercorner with one BaO6 pentagonal pyramid. There is two shorter (1.97 Å) and two longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO6 pentagonal pyramids and an edgeedge with one BaO7 hexagonal pyramid. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent B3+ sites. In the first 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 second 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 1.38–1.41 Å. In the third 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 fourth 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 1.38–1.41 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4O17 by Materials Project

Ba8Bi4O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two BiO6 octahedra and corners with four equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ba–O bond distances ranging from 2.55–2.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.45 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ba–O bond distances ranging from 2.47–2.68 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.08–2.22 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and corners with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–O bond distances ranging from 2.08–2.29 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.09–2.13 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with five BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Bi+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and two Bi+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+4.50+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the seventeenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form distorted edge-sharing OBa3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(Bi2O3)7 by Materials Project

Ba5Bi10O17(BiO)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba5Bi10O17 sheet oriented in the (0, 0, 1) direction and two BiO sheets oriented in the (0, 0, 1) direction. In the Ba5Bi10O17 sheet, there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ba–O bond distances ranging from 2.59–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.83 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.98 Å. There are ten inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.84 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.28–2.98 Å. In the third Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the fourth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the fifth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.52–2.94 Å. In the sixth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–2.76 Å. In the seventh Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.96 Å. In the eighth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. In the ninth Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the tenth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Bi+2.29+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Bi+2.29+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+ and four equivalent Bi+2.29+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Bi+2.29+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Bi+2.29+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fourteenth O2- site, O2- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa5 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form distorted OBa4Bi trigonal bipyramids that share a cornercorner with one OBi4 tetrahedra, corners with eight OBa5 trigonal bipyramids, and edges with four equivalent OBa4Bi trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Bi+2.29+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+2.29+ atoms to form distorted OBi4 tetrahedra that share corners with six equivalent OBi4 tetrahedra and a cornercorner with one OBa4Bi trigonal bipyramid. In each BiO sheet, there are two inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 2-coordinate geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.98 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrO2 by Materials Project

BaO(SrO) is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Ba–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.72 Å) Sr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa2Sr4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaEuO2 by Materials Project

BaEuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent EuO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ba–O bond lengths are 2.79 Å. Eu2+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with six equivalent BaO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Eu–O bond lengths are 2.56 Å. O2- is bonded to three equivalent Ba2+ and three equivalent Eu2+ atoms to form a mixture of corner and edge-sharing OBa3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTeO4 by Materials Project

BaTeO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, corners with six equivalent TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ba–O bond distances ranging from 2.69–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BaO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Te–O bond distances ranging from 1.88–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Te6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6ZrO8 by Materials Project

Ba6ZrO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are two shorter (2.73 Å) and four longer (2.78 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Zr–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and one Zr4+ atom to form distorted OBa4Zr square pyramids that share corners with nine equivalent OBa4Zr square pyramids, edges with four equivalent OBa6 octahedra, and edges with four equivalent OBa4Zr square pyramids. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve equivalent OBa4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6HfO8 by Materials Project

Ba6HfO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.72 Å) and four longer (2.78 Å) Ba–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share edges with twelve equivalent BaO6 octahedra. All Hf–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hf4+ atom. In the second O2- site, O2- is bonded to six equivalent Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb3NO7 by Materials Project

BaNb3NO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent N3- and four O2- atoms to form distorted BaN2O4 pentagonal pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. Both Ba–N bond lengths are 2.71 Å. There are two shorter (2.81 Å) and two longer (2.88 Å) Ba–O bond lengths. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and two O2- atoms to form distorted NbN3O2 trigonal bipyramids that share corners with three NbNO5 octahedra, corners with four BaO6 pentagonal pyramids, and corners with two equivalent NbN3O2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–69°. There is one shorter (1.80 Å) and two longer (2.08 Å) Nb–N bond length. There are one shorter (2.12 Å) and one longer (2.14 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to one N3- and five O2- atoms to form distorted NbNO5 octahedra that share corners with two equivalent NbNO5 octahedra, corners with two equivalent NbN3O2 trigonal bipyramids, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. The Nb–N bond length is 1.99 Å. There are a spread of Nb–O bond distances ranging from 1.85–2.43 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four BaO6 pentagonal pyramids, a cornercorner with one NbN3O2 trigonal bipyramid, and edges with two equivalent NbNO5 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Nb–O bond distances ranging from 1.82–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.45 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.34 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba13Bi11O36 by Materials Project

Ba13Bi11O36 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Ba–O bond lengths are 2.51 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.31 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. There are six inequivalent Bi+4.18+ sites. In the first Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. In the second Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Bi–O bond distances ranging from 2.28–2.32 Å. In the third Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. In the fourth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the fifth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Bi–O bond distances ranging from 2.28–2.32 Å. In the sixth Bi+4.18+ site, Bi+4.18+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BaO6 octahedra and corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Bi–O bond distances ranging from 2.08–2.20 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.18+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.18+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.18+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4O17 by Materials Project

Ba8Bi4O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.70 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with four BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–O bond distances ranging from 2.47–2.69 Å. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Bi–O bond distances ranging from 2.05–2.28 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two Bi+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Bi+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the tenth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and one Bi+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to five Ba2+ and one Bi+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ta2O9 by Materials Project

Ba4Ta2O9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ba–O bond distances ranging from 2.57–2.60 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are two shorter (2.58 Å) and four longer (2.59 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.97 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three BaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three BaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Ta–O bond distances ranging from 1.93–2.23 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ta2O9 by Materials Project

Ba4Ta2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.66 Å) and three longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with three equivalent TaO6 octahedra, corners with three equivalent BaO6 pentagonal pyramids, and edges with three equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.56 Å) and three longer (2.74 Å) Ba–O bond lengths. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent BaO6 pentagonal pyramids, edges with three equivalent BaO6 pentagonal pyramids, and a faceface with one TaO6 octahedra. There are three shorter (1.95 Å) and three longer (2.14 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNb3NO7 by Materials Project

BaNb3NO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four NbO6 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ba–O bond distances ranging from 2.73–2.83 Å. In the second Ba2+ site, Ba2+ is bonded to two equivalent N3- and four O2- atoms to form distorted BaN2O4 pentagonal pyramids that share corners with four NbO6 octahedra and faces with two equivalent BaN2O4 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–68°. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.78–2.92 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.80 Å) and one longer (2.05 Å) Nb–N bond length. There are a spread of Nb–O bond distances ranging from 2.06–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the third Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.46 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Nb–O bond distances ranging from 1.83–2.40 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.79 Å. There are a spread of Nb–O bond distances ranging from 1.90–2.56 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, corners with four BaO6 pentagonal pyramids, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Nb5+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to four Nb5+ atoms to form distorted corner-sharing ONb4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗