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DOE OSTI2020

Materials Data on BaO6 by Materials Project

BaO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.97 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaO6 by Materials Project

BaO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom. The O–O bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa6Zn4(GaO3)7 by Materials Project

KBa6Zn4(GaO3)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.87–2.97 Å. In the second 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 2.89–2.97 Å. There are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.64–2.83 Å. In the second 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 2.57–2.87 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 2.58–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Ba–O bond distances ranging from 2.64–2.82 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 2.56–2.86 Å. In the seventh 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 2.61–2.85 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with eight GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.79 Å. In the ninth 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 2.59–2.83 Å. In the tenth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Ba–O bond distances ranging from 2.62–2.83 Å. In the eleventh 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 2.57–2.83 Å. In the twelfth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Ba–O bond distances ranging from 2.69–2.79 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–84°. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with five GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are fourteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is three shorter (1.86 Å) and one longer (1.95 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Ga–O bond distances ranging from 1.86–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–82°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–79°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with two GaO4 tetrahedra, corners with three ZnO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with five OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, two Ba2+, and two Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with six OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Ga3+ atom. In the seventh O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO5 by Materials Project

Ba3GeO5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.83 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, corners with four GeO4 tetrahedra, edges with two equivalent BaO6 pentagonal pyramids, and faces with two equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ba–O bond distances ranging from 2.71–2.81 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent BaO6 pentagonal pyramids, corners with four GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.70–2.78 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 six equivalent BaO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.79 Å) and one longer (1.80 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 three equivalent BaO6 octahedra and corners with three equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 62°. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent BaO6 octahedra and corners with six equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. The corner-sharing octahedra tilt angles range from 11–63°. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, corners with three equivalent OBa3Ge tetrahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with six OBa3Ge tetrahedra and faces with two OBa6 octahedra. In the seventh O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, corners with three equivalent OBa3Ge tetrahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. The corner-sharing octahedra tilt angles range from 8–65°. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP4O11 by Materials Project

BaP4O11 crystallizes in the triclinic P-1 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 BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.64–2.77 Å. In the second Ba2+ site, 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 2.68–2.80 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.48–1.65 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 18°. 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 a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. 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 a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the fifth 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. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of P–O bond distances ranging from 1.48–1.66 Å. There are twenty-two 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 single-bond 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 1-coordinate geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr4O7 by Materials Project

Ba3Sr4O7 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm 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 BaO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four BaO6 octahedra, edges with three BaO6 octahedra, and edges with nine SrO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ba–O bond distances ranging from 2.69–2.81 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six BaO6 octahedra, edges with four BaO6 octahedra, and edges with eight equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.70 Å) and four longer (2.74 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four SrO6 octahedra, edges with five equivalent BaO6 octahedra, and edges with seven SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sr–O bond distances ranging from 2.53–2.76 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SrO6 octahedra, edges with four SrO6 octahedra, and edges with eight BaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.64 Å) and four longer (2.70 Å) Sr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa2Sr4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to four Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OBa4Sr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg14MnO16 by Materials Project

BaMg14MnO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm 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 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 Ba–O bond distances ranging from 2.26–2.46 Å. 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 MnO6 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 2.06–2.26 Å. In the second 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 1.92–2.26 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 BaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.32 Å. 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 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 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 MnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.15–2.26 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 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 seventh 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 eighth 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 1–9°. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. Mn2+ is bonded to six O2- atoms to form MnO6 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 Mn–O bond distances ranging from 1.98–2.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Mn2+ atom to form OMg5Mn octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OMg5Mn octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.28 Å. 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 1–6°. 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 two equivalent Ba2+ and four Mg2+ atoms to form OBa2Mg4 octahedra that share corners with six OMg4Mn2 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh 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 eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBa2Mg4 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to one Ba2+, four Mg2+, and one Mn2+ atom to form OBaMg4Mn octahedra that share corners with six OBaMg4Mn octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg4Mn octahedra and edges with twelve OMg5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg14AlO16 by Materials Project

BaMg14AlO16 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmm 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 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 Ba–O bond distances ranging from 2.28–2.52 Å. 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 AlO6 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 2.08–2.30 Å. In the second Mg site, Mg is bonded to six O 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 1.93–2.28 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, edges with two equivalent AlO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 Å. In the fourth 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.28 Å. In the fifth 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 0–6°. There are a spread of Mg–O bond distances ranging from 2.16–2.28 Å. In the sixth 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 0–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the seventh 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 0–7°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the eighth 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 2–15°. There are a spread of Mg–O bond distances ranging from 2.10–2.33 Å. Al is bonded to six O atoms to form AlO6 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 Al–O bond distances ranging from 1.80–2.28 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 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 OBaMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third 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 0–7°. Both O–Mg bond lengths are 2.22 Å. 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 1–7°. In the fifth O site, O is bonded to four 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 two equivalent Ba and four Mg atoms to form OBa2Mg4 octahedra that share corners with six OMg4Al2 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh 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 eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBa2Mg4 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Ba, four Mg, and one Al atom to form distorted OBaMg4Al octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OBaMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.10 Å) and two longer (2.28 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
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 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 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 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 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 Ba6La2Fe4O15 by Materials Project

Ba6La2Fe4O15 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 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 2.74–3.30 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 2.78–3.34 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 in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.31 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 2.57–2.89 Å. In the sixth 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 2.60–2.79 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 2.42–2.76 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 2.39–2.80 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 8–68°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 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 9–67°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 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 5–66°. There are a spread of Fe–O bond distances ranging from 1.86–1.95 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 1.94–2.22 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 La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one La3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent La3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded to three Ba2+, two equivalent La3+, and one Fe3+ atom to form distorted OBa3La2Fe octahedra that share corners with two equivalent OBa3La2Fe octahedra and faces with two OBa4LaFe octahedra. The corner-sharing octahedral tilt angles are 32°. In the fourteenth O2- site, O2- is bonded to four Ba2+, one La3+, and one Fe3+ atom to form distorted OBa4LaFe octahedra that share corners with two equivalent OBa4LaFe octahedra and faces with two OBa3La2Fe octahedra. The corner-sharing octahedra tilt angles range from 33–34°. In the fifteenth O2- site, O2- is bonded to four Ba2+, one La3+, and one Fe3+ atom to form distorted OBa4LaFe octahedra that share corners with two equivalent OBa4LaFe octahedra and faces with two OBa3La2Fe octahedra. The corner-sharing octahedra tilt angles range from 33–34°.

36 MATERIALS SCIENCE↗