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DOE OSTI2020

Materials Data on Ba17U11O42 by Materials Project

Ba17U11O42 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first 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 2.67–3.29 Å. In the second 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 2.73–3.30 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 2.62–3.32 Å. In the fourth 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 2.66–3.25 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 2.70–3.36 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.57 Å) and two longer (2.58 Å) Ba–O bond lengths. In the seventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six UO6 octahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ba–O bond distances ranging from 2.57–2.60 Å. In the eighth 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 2.68–3.33 Å. In the ninth 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 2.64–3.26 Å. There are six inequivalent U+4.55+ sites. In the first U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are two shorter (2.03 Å) and four longer (2.32 Å) U–O bond lengths. In the second U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.27 Å. In the third U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of U–O bond distances ranging from 2.05–2.35 Å. In the fourth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There are a spread of U–O bond distances ranging from 2.23–2.26 Å. In the fifth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three BaO6 octahedra and corners with three UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of U–O bond distances ranging from 2.05–2.34 Å. In the sixth U+4.55+ site, U+4.55+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two BaO6 octahedra and corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of U–O bond distances ranging from 2.08–2.31 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two U+4.55+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one U+4.55+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one U+4.55+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two U+4.55+ atoms.

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 NbNO5 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ba–O bond distances ranging from 2.76–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four NbNO5 octahedra and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ba–O bond distances ranging from 2.71–2.78 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Nb–N bond length is 1.90 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.44 Å. In the second 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 1.83–2.36 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 1.82–2.45 Å. In the fourth 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 four BaO6 pentagonal pyramids, and an edgeedge with one NbNO5 octahedra. The corner-sharing octahedral tilt angles are 21°. The Nb–N bond length is 2.27 Å. There are a spread of Nb–O bond distances ranging from 1.86–2.10 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Nb–N bond distances ranging from 1.87–2.09 Å. There are a spread of Nb–O bond distances ranging from 1.89–2.48 Å. In the sixth 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 four BaO6 pentagonal pyramids, and an edgeedge with one NbNO5 octahedra. The corner-sharing octahedral tilt angles are 24°. The Nb–N bond length is 2.24 Å. There are a spread of Nb–O bond distances ranging from 1.87–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Nb5+ atoms. 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 3-coordinate 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 4-coordinate geometry to four 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 2-coordinate 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 two equivalent Ba2+ and two Nb5+ atoms to form distorted corner-sharing OBa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYMg14O16 by Materials Project

BaMg14YO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 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 (2.29 Å) and four longer (2.49 Å) Ba–O bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 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 1.96–2.29 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.33 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.33 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Mg–O bond distances ranging from 2.22–2.29 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.29 Å) Y–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both O–Mg bond lengths are 2.29 Å. In the third O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.24 Å) and two longer (2.29 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Ba and four Mg atoms to form OBa2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.22 Å) and two longer (2.29 Å) O–Mg bond lengths. In the ninth O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The O–Mg bond length is 1.96 Å. In the tenth O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (1.96 Å) and two longer (2.24 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg14MnO16 by Materials Project

BaMg14MnO16 is Caswellsilverite-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 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 (2.26 Å) and four longer (2.46 Å) Ba–O bond lengths. There are seven 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 MnO6 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 1.92–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.18–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.18–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.06–2.32 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.06–2.32 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.18–2.26 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.12–2.27 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.19 Å) and two longer (2.26 Å) Mn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second 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 0–7°. Both O–Mg bond lengths are 2.26 Å. 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 0–7°. There are two shorter (2.26 Å) and two longer (2.27 Å) O–Mg bond lengths. 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 OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Mn2+ atoms to form OMg4Mn2 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four Mg2+ atoms to form OBa2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.12 Å. In the ninth 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 0–7°. The O–Mg bond length is 1.92 Å. 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 0–7°. There are one shorter (1.92 Å) and two longer (2.27 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaMg14O16 by Materials Project

BaCaMg14O16 is Caswellsilverite-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 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 (2.27 Å) and four longer (2.46 Å) Ba–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.27 Å. There are six 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 CaO6 octahedra, corners with two equivalent 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 1.94–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.16–2.27 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.16–2.27 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.32 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.32 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.16–2.27 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second 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 0–7°. Both O–Mg bond lengths are 2.27 Å. 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 0–7°. There are two shorter (2.25 Å) and two longer (2.27 Å) O–Mg bond lengths. 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 OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and four Mg2+ atoms to form OCa2Mg4 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCa2Mg4 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four Mg2+ atoms to form OBa2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.16 Å. In the ninth 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 0–7°. The O–Mg bond length is 1.94 Å. 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 0–7°. There are one shorter (1.94 Å) and two longer (2.25 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg14AlO16 by Materials Project

BaMg14AlO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to six O atoms to form BaO6 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 (2.27 Å) and four longer (2.47 Å) Ba–O bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 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 1.90–2.42 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.17–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are two shorter (2.13 Å) and four longer (2.27 Å) Mg–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.27 Å) Al–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. Both O–Mg bond lengths are 2.28 Å. In the third O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.27 Å) and two longer (2.28 Å) O–Mg bond lengths. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O site, O is bonded to four equivalent Mg and two equivalent Al atoms to form OMg4Al2 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to two equivalent Ba and four Mg atoms to form OBa2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The O–Mg bond length is 1.90 Å. In the ninth O site, O is bonded to one Ba and five Mg atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (1.90 Å) and two longer (2.27 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba23U8O48 by Materials Project

Ba23U8O48 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to six O atoms to form BaO6 octahedra that share corners with six UO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Ba–O bond lengths are 2.54 Å. In the second Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four BaO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.07–3.46 Å. In the third Ba site, Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.56 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.82 Å) and six longer (3.26 Å) Ba–O bond lengths. There are two inequivalent U sites. In the first U site, U is bonded to six equivalent O atoms to form UO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.07 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with five BaO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of U–O bond distances ranging from 2.05–2.16 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to five Ba and one U atom. In the second O site, O is bonded to four equivalent Ba and one U atom to form distorted edge-sharing OBa4U square pyramids. In the third O site, O is bonded in a distorted square co-planar geometry to three Ba and one U atom. In the fourth O site, O is bonded in a distorted linear geometry to five Ba and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba(GeO3)3 by Materials Project

K4Ba(GeO3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six GeO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.26 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.38 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.18 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.43 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.13 Å. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six GeO4 tetrahedra and faces with two equivalent KO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.54–2.82 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent BaO6 octahedra, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–83°. There are a spread of Ge–O bond distances ranging from 1.73–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent BaO6 octahedra, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent BaO6 octahedra, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–80°. There are a spread of Ge–O bond distances ranging from 1.73–1.84 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three K1+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ba2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ba2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ba2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ba2+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ba2+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ba2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y2O6 by Materials Project

Ba3Y2O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first 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 2.70–3.09 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two equivalent BaO6 octahedra, edges with three equivalent BaO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ba–O bond distances ranging from 2.63–2.83 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 2.61–3.00 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three YO6 octahedra, edges with three YO6 octahedra, and edges with four equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Y–O bond distances ranging from 2.13–2.89 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four YO6 octahedra, edges with two equivalent BaO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Y3+ atoms to form OBa2Y4 octahedra that share corners with four equivalent OBa2Y4 octahedra, edges with four OBa2Y4 octahedra, and edges with four equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Y3+ atoms to form OBa4Y2 octahedra that share corners with four equivalent OBa4Y trigonal bipyramids, edges with six OBa2Y4 octahedra, edges with four equivalent OBa2Y2 tetrahedra, and edges with two equivalent OBa4Y trigonal bipyramids. In the third O2- site, O2- is bonded to two Ba2+ and two equivalent Y3+ atoms to form distorted OBa2Y2 tetrahedra that share corners with four equivalent OBa2Y4 octahedra, corners with two equivalent OBa2Y2 tetrahedra, corners with two equivalent OBa4Y trigonal bipyramids, and edges with three OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 13–22°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Y3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Y3+ atom. In the sixth O2- site, O2- is bonded to two Ba2+ and four Y3+ atoms to form OBa2Y4 octahedra that share corners with two equivalent OBa2Y4 octahedra, corners with four equivalent OBa2Y2 tetrahedra, edges with five OBa2Y4 octahedra, an edgeedge with one OBa2Y2 tetrahedra, and edges with two equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh O2- site, O2- is bonded to four Ba2+ and one Y3+ atom to form distorted OBa4Y trigonal bipyramids that share corners with two equivalent OBa4Y2 octahedra, corners with two equivalent OBa2Y2 tetrahedra, edges with five OBa2Y4 octahedra, and edges with two equivalent OBa4Y trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ce2O7 by Materials Project

Ba4Ce2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first 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 2.70–3.25 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with five CeO4 trigonal pyramids, edges with two equivalent BaO6 octahedra, and an edgeedge with one CeO4 trigonal pyramid. There are a spread of Ba–O bond distances ranging from 2.64–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.47 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 2.71–3.35 Å. In the fifth 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 2.56–3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.37 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to four O2- atoms to form CeO4 trigonal pyramids that share corners with four equivalent BaO6 octahedra and a cornercorner with one CeO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–90°. There are a spread of Ce–O bond distances ranging from 2.13–2.35 Å. In the second Ce3+ site, Ce3+ is bonded to four O2- atoms to form CeO4 trigonal pyramids that share a cornercorner with one BaO6 octahedra, a cornercorner with one CeO5 trigonal bipyramid, a cornercorner with one CeO4 trigonal pyramid, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ce–O bond distances ranging from 2.15–2.34 Å. In the third Ce3+ site, Ce3+ is bonded to five O2- atoms to form CeO5 trigonal bipyramids that share a cornercorner with one CeO5 trigonal bipyramid and a cornercorner with one CeO4 trigonal pyramid. There are a spread of Ce–O bond distances ranging from 2.18–2.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ce3+ atoms. In the second O2- site, O2- is bonded to three Ba2+ and one Ce3+ atom to form a mixture of distorted corner and edge-sharing OBa3Ce tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ce3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Ce3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two Ce3+ atoms. In the sixth O2- site, O2- is bonded to three Ba2+ and one Ce3+ atom to form distorted OBa3Ce trigonal pyramids that share corners with two equivalent OBa4Ce2 octahedra, corners with two equivalent OBa3Ce tetrahedra, corners with two equivalent OBa3Ce trigonal pyramids, and an edgeedge with one OBa3Ce tetrahedra. The corner-sharing octahedra tilt angles range from 40–76°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ce3+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ce3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ce2 octahedra. In the ninth O2- site, O2- is bonded to three Ba2+ and one Ce3+ atom to form distorted OBa3Ce tetrahedra that share corners with two equivalent OBa3Ce tetrahedra and edges with two equivalent OBa4Ce2 octahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ce3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP4O11 by Materials Project

BaP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.76 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–45°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP4O11 by Materials Project

BaP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.61–2.73 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.48 Å) and two longer (1.65 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2P6O17 by Materials Project

Ba2P6O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.59–2.86 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GeO4 by Materials Project

Ba2GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.80 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four GeO4 tetrahedra, an edgeedge with one BaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.57–3.14 Å. In the third 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 2.61–3.21 Å. In the fourth 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 2.65–3.21 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra and an edgeedge with one BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form corner-sharing OBa3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP4O11 by Materials Project

BaP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.58–2.85 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–32°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–50°. There is two shorter (1.48 Å) and two longer (1.65 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8(Bi2O7)3 by Materials Project

Ba8(Bi2O7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight 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 2.72–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 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 2.79–3.31 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 2.68–3.37 Å. In the sixth 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 2.70–3.28 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 2.70–3.31 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Ba–O bond distances ranging from 2.49–2.53 Å. There are seven inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ 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 16–23°. There are a spread of Bi–O bond distances ranging from 2.07–2.22 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. In the third Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Bi–O bond distances ranging from 2.06–2.23 Å. In the fourth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the fifth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Bi–O bond distances ranging from 2.08–2.21 Å. In the sixth Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Bi–O bond distances ranging from 2.07–2.23 Å. In the seventh Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two Bi+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and one Bi+4.33+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi+4.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Bi+4.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Bi+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30AlO32 by Materials Project

BaMg30AlO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded to six O 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 two shorter (2.42 Å) and four longer (2.43 Å) Ba–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent AlO6 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 1.91–2.35 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.30 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O 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 2.11–2.20 Å. In the fourth Mg site, Mg is bonded to six O 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 (1.92 Å) and four longer (2.22 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.23 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are four shorter (2.17 Å) and two longer (2.18 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 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 2.15–2.19 Å. In the eighth Mg site, Mg is bonded to six O 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 0–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. Al is bonded to six O atoms to form AlO6 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 (1.98 Å) and two longer (2.04 Å) Al–O bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to one Ba and five Mg 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 O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The O–Mg bond length is 1.91 Å. In the seventh O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of O–Mg bond distances ranging from 1.91–2.25 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.15 Å) and two longer (2.17 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg 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 0–5°. In the eleventh O site, O is bonded to six Mg 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 0–5°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. Both O–Mg bond lengths are 2.25 Å. In the thirteenth O site, O is bonded to one Ba and five Mg atoms to form OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.23 Å) and two longer (2.25 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg30CdO32 by Materials Project

BaMg30CdO32 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 CdO6 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 (2.33 Å) and four 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 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 1.92–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CdO6 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 2.00–2.21 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 (2.19 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°. There are four shorter (2.14 Å) and two longer (2.17 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 CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.08–2.27 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 2.16–2.19 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 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 2.11–2.25 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 CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. Cd2+ is bonded to six O2- atoms to form CdO6 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 (2.04 Å) and four longer (2.34 Å) Cd–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 OBaMg5 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 0–5°. Both O–Mg bond lengths are 2.19 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 0–4°. In the fifth 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 0–6°. There are a spread of O–Mg bond distances ranging from 1.92–2.25 Å. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 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 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 eighth O2- site, O2- is bonded to one Ba2+, four equivalent Mg2+, and one Cd2+ atom to form OBaMg4Cd octahedra that share corners with six OBaMg4Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg4Cd octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth 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°.

36 MATERIALS SCIENCE↗