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DOE OSTI2020

Materials Data on Ba10Ga by Materials Project

Ba10Ga crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted linear geometry to two equivalent Ga atoms. Both Ba–Ga bond lengths are 3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to two equivalent Ba and one Ga atom. Both Ba–Ba bond lengths are 4.76 Å. The Ba–Ga bond length is 4.03 Å. In the third Ba site, Ba is bonded to twelve equivalent Ba atoms to form BaBa12 cuboctahedra that share edges with six equivalent BaBa12 cuboctahedra and edges with six equivalent GaBa12 cuboctahedra. Ga is bonded to twelve Ba atoms to form GaBa12 cuboctahedra that share corners with six equivalent GaBa12 cuboctahedra and edges with six equivalent BaBa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2Re by Materials Project

KBa2Re crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Re atoms. All K–Ba bond lengths are 3.64 Å. All K–Re bond lengths are 3.64 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Re atoms to form distorted edge-sharing BaBa4Re4 tetrahedra. All Ba–Ba bond lengths are 3.64 Å. All Ba–Re bond lengths are 3.64 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent K, four equivalent Ba, and six equivalent Re atoms. All Ba–Re bond lengths are 4.21 Å. Re is bonded in a distorted body-centered cubic geometry to four equivalent K and ten Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co3Cu5O24 by Materials Project

Ba2Sr6Co3Cu5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.81 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.80 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with three CoO6 octahedra, and faces with five CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.85–2.06 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with four OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with two OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with ten OBaSr3CoCu octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with fourteen OBaSr3Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form a mixture of distorted face and corner-sharing OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrCo(CuO4)3 by Materials Project

Ba3SrCo(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.88 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Cu–O bond distances ranging from 1.98–2.07 Å. There are seven inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with ten OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O site, O is bonded to three Ba, one Sr, and two equivalent Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the third O site, O is bonded in a distorted linear geometry to three Ba, one Sr, and two equivalent Co atoms. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom. In the sixth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the seventh O site, O is bonded to four Ba, one Co, and one Cu atom to form distorted OBa4CoCu octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co5(CuO8)3 by Materials Project

Ba2Sr6Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.85 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.81–2.05 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–2.01 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–2.14 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.81–2.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the second O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with six OBaSr3Co2 octahedra, edges with two equivalent OSr4CoCu octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the sixth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with six OBaSr3Co2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBaSr3Co2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with ten OBaSr3Co2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with two equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twelfth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with two equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with six OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the fourteenth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with ten OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with two OBa2Sr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to one Ba, three Sr, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Ge4Ir)4 by Materials Project

Ba3(IrGe4)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to two equivalent Ir and sixteen Ge atoms. Both Ba–Ir bond lengths are 3.65 Å. There are a spread of Ba–Ge bond distances ranging from 3.53–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ir and sixteen Ge atoms. All Ba–Ir bond lengths are 3.87 Å. There are eight shorter (3.61 Å) and eight longer (3.74 Å) Ba–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three Ba and six Ge atoms. All Ir–Ge bond lengths are 2.51 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ba, two equivalent Ir, and two Ge atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrAg4 by Materials Project

Ba3SrAg4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.47–3.64 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.49–3.61 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.47–3.60 Å. Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.43–3.65 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Ba, one Sr, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.00 Å. In the third Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms. In the fourth Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CuP2O9 by Materials Project

Ba2CuP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.51 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ba, one Cu, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, two equivalent Cu, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one P atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ba and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9In4H by Materials Project

Ba9In4H crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent In and two equivalent H atoms to form distorted corner-sharing BaIn4H2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–In bond lengths are 3.65 Å. Both Ba–H bond lengths are 2.99 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to three equivalent In and one H atom. There are two shorter (3.70 Å) and one longer (3.75 Å) Ba–In bond lengths. The Ba–H bond length is 3.01 Å. In the third Ba site, Ba is bonded in a distorted trigonal planar geometry to three equivalent In atoms. There are one shorter (3.57 Å) and two longer (3.66 Å) Ba–In bond lengths. In is bonded in a 7-coordinate geometry to seven Ba atoms. H is bonded to six Ba atoms to form corner-sharing HBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(P3O13)2 by Materials Project

Ba3(P3O13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.55 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV2P4O17 by Materials Project

BaV2P4O17 crystallizes in the monoclinic P2_1 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 2.67–3.38 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.94 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.97 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ba, one V, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ba atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ti2(O3F5)2 by Materials Project

Ba3Ti2(O3F5)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.15 Å. There are a spread of Ba–F bond distances ranging from 2.63–2.77 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share faces with two equivalent BaF12 cuboctahedra and faces with four equivalent TiO2F5 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.75–3.05 Å. Ti is bonded to two equivalent O and five F atoms to form distorted TiO2F5 pentagonal bipyramids that share faces with two equivalent BaF12 cuboctahedra. Both Ti–O bond lengths are 1.99 Å. There are a spread of Ti–F bond distances ranging from 1.87–2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, one Ti, and one O atom. The O–O bond length is 1.43 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent Ba and one Ti atom. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Ti atom. In the third F site, F is bonded to three Ba and one Ti atom to form a mixture of distorted edge and corner-sharing FBa3Ti tetrahedra. In the fourth F site, F is bonded in a distorted single-bond geometry to one Ba and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Ge4Rh)4 by Materials Project

Ba3Rh4Ge16 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to two equivalent Rh and sixteen Ge atoms. Both Ba–Rh bond lengths are 3.61 Å. There are four shorter (3.53 Å) and twelve longer (3.58 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Rh and sixteen Ge atoms. All Ba–Rh bond lengths are 3.87 Å. There are eight shorter (3.64 Å) and eight longer (3.68 Å) Ba–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three Ba and six Ge atoms. There are two shorter (2.49 Å) and four longer (2.51 Å) Rh–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ba, two equivalent Rh, and two Ge atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2V2FeO9 by Materials Project

Ba2V2FeO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.20 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.24 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.70 Å) and two longer (1.79 Å) V–O bond length. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.69–1.85 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one V, and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one V atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and two equivalent Fe atoms. In the seventh O site, O is bonded in a water-like geometry to one Ba and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ca2Ta3O15 by Materials Project

Ba5Ca2Ta3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.12 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.11 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ta–O bond lengths. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ta–O bond distances ranging from 1.92–2.31 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.15 Å) Ta–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the third O site, O is bonded to four equivalent Ba and two Ta atoms to form a mixture of distorted face and corner-sharing OBa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the sixth O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the seventh O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ca2Nb3O15 by Materials Project

Ba5Ca2Nb3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.12 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.15 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.28–2.32 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.10 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Nb–O bond distances ranging from 1.92–2.36 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.16 Å) Nb–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Nb atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Nb atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the fourth O site, O is bonded to four equivalent Ba and two Nb atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the sixth O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Nb atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CdP3O11 by Materials Project

Ba2CdP3O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.38 Å. Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share an edgeedge with one CdO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba, one Cd, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Expanding the Cage of 2D Bromide Perovskites by Large A-Site Cations

Two-dimensional (2D) halide perovskites have outstanding optoelectronic properties, and they feature a variety of organic cation spacers and cage A-site cations that can be incorporated into their structures. It has recently been reported that the Goldschmidt tolerance factor can be relaxed and expanded in iodide 2D perovskites. Bromide 2D perovskites, whose multilayer structures and optical properties are much less studied, provide a great platform for studying structure-property relationships for 2D perovskites with large Asite cations. Herein, we report the synthesis and structure of three new 2D bromide perovskites-(BA)(2)(MHy)(2)Pb3Br10 (BA, butylammonium; MHy, methylhydrazinium), (BA)(2)(EA)(2)Pb3Br10 (EA is ethylammonium), and (BA)(2)(DMA)Pb2Br7 (DMA is dimethylammonium). We compared them with other 2D perovskites with different A-site cations but with the same spacer and layer thickness. Single-crystal structures show that the Pb-Br bonds are elongated to accommodate the large A-site cations. Additionally, the octahedra in (BA)(2)(MHy)(2)Pb3Br10 and (BA)(2)(EA)(2)Pb3Br10 are highly distorted, and their different stacking patterns of the inner and outer layers lead to the formation of the n = 3 phases. Density functional theory calculations show that 2D perovskites with larger A-site cations (e.g., DMA, MHy, and EA) have smaller band dispersions and larger effective masses than those with Cs+ and MA. (BA)(2)(MHy)(2)Pb3Br10 also exhibits one of the largest Rashba splittings in the literature. Structures with large cage cations also exhibit high band gaps within the same n number and short photoluminescence (PL) lifetimes. Temperature- and power-dependent PL measurements reveal that the broad shoulder in the PL peak originates from the trap states.

Emission↗