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DOE OSTI2020

Materials Data on Ba(CO)4 by Materials Project

Ba(CO)4 crystallizes in the tetragonal I4/mcm space group. The structure is two-dimensional and consists of two Ba(CO)4 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.81 Å. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Understanding vortex dynamics in CaK(Fe,Ni) 4 As 4 and Ba(Fe,Co) 2 As 2 single crystals under the influence of random point disorder

We report on the influence of doping on vortex dynamics in 3 MeV proton-irradiated single crystals of CaK(Fe 1–x Ni x ) 4 As 4 (1144, x = 0.015, 0.025, and 0.03) and Ba(Fe 1–x Co x ) 2 As 2 (x = 0.04, 0.062, 0.066 and 0.074). Non-irradiated crystals of the 1144 system display superconducting critical temperatures ranging from 31 K for x = 0.015–20.5 K, as doping increases to 0.03. On the other hand, pristine crystals of the 122 system show T c values between 14.6 and 23.6 K, with the maximum T c occurring at intermediate doping levels. The fluence was set at 3 × 10 16 p cm –2 , resulting in a decrease in the T c by around 1.5 K for all samples and significantly affecting the vortex dynamics by reducing the flux creep relaxation compared to previously reported values for unirradiated crystals. Parameters such as vortex pinning energy U 0 and the glassy exponent μ dependencies on doping and magnetic field strength are identified. For the 1144 system, U 0 reaches values approaching 500 K for small fields in samples with T c = 29.3 K (x = 0.015), systematically decreasing to around 200 K as T c falls below 20 K. Furthermore, U 0 decreases as the field increases to 3 T for the same sample, varying from approximately 250 K to 100 K as T c decreases. These changes are typically accompanied by modifications in μ, gradually increasing from values around 1 towards 1.5, corresponding to small bundle relaxation in the collective creep theory. Despite differences in the substitutional disorder and magnetic phase diagram with respect to the 1144 system, the results for 122 single crystals follow a similar tendency in which U 0 usually reduces and μ increase rise as the applied magnetic field is increased. Due to moderate U 0 in these systems (few hundreds of kelvins), the resulting decay of persistent current at liquid helium temperatures is primarily determined by a balance between U 0 and bundle size contribution. Furthermore, these findings provide valuable insights for potential applications of these systems, particularly in the context of intrinsic superconducting parameters and the resulting pinning landscape.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Ba3Co2(NO2)12 by Materials Project

(Ba(NO2)4)3(Co)2 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional and consists of four cobalt molecules and two Ba(NO2)4 frameworks. In each Ba(NO2)4 framework, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.79 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(CoO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetic oxygen in transition metal oxides: A case study of Ba 2 CoO 4

Transition metal oxides (TMOs) exhibit exotic magnetic properties in both naturally formed and artificially structured materials, often difficult to understand in conventional wisdom. Magnetic insulator Ba 2 CoO 4 has mystified the community, because the CoO 4 tetrahedron is completely isolated with the nearest Co atoms far apart (~5 Å), making it impossible to account for long-range magnetic ordering seen experimentally using only Co. By theoretically investigating magnetism and relating our findings to experimental observations in bulk Ba 2 CoO 4 , we illustrate for the first time that the magnetic moment on oxygen atoms are the origin of the unexpected long-range magnetic ordering and low magnetic dimensionality. We find that the magnetic moment is not only localized on Co atoms, as assumed in all conventional data analysis, but also distributed on its tetrahedrally-coordinated O atoms. The total magnetic moment of the CoO 4 building block is 4.63μ B with the magnetic moment on Co being only 3.08μ B . Therefore, the magnetic building block is CoO 4 not Co. Furthermore, our first principles calculations are capable of explaining the origin of the unique magnetic response, including the presence of long-range magnetic ordering with two-dimensional character, and a one-dimensional magnetoelastic behavior. Having oxygen contribute to the magnetic moment will undoubtedly be identified as a universal property of magnetic TMOs, which will require a fresh look at conventional models of magnetism in TMOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on BaY(CoO2)4 by Materials Project

BaY(CoO2)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.37 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.35 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two CoO6 octahedra, corners with eight CoO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.53 Å. There are eight inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and corners with five CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Co–O bond distances ranging from 1.89–2.02 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Co–O bond distances ranging from 1.83–1.88 Å. In the third Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO6 octahedra, corners with three equivalent YO7 pentagonal bipyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Co–O bond distances ranging from 1.84–1.89 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and corners with six CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.98 Å. In the fifth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the sixth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with four CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.92–2.04 Å. In the seventh Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one YO7 pentagonal bipyramid, corners with four CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Co–O bond distances ranging from 1.90–1.97 Å. In the eighth Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid and corners with six CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to four Co+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Co+2.75+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.75+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, one Y3+, and two Co+2.75+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three Co+2.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Y3+, and two Co+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Y3+, and two Co+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa4Au(CO)4 by Materials Project

KBa4Au(CO)4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two KBa4Au(CO)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a square co-planar geometry to two equivalent C and four equivalent O2- atoms. Both K–C bond lengths are 2.97 Å. All K–O bond lengths are 2.36 Å. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Au1- is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one K1+ and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a single-bond geometry to one C atom. O2- is bonded to one K1+, four equivalent Ba2+, and one Au1- atom to form a mixture of distorted edge, face, and corner-sharing OKBa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNdMnCoO5 by Materials Project

NdBaMnCoO5 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent MnO5 square pyramids, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.21 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.52 Å) Nd–O bond lengths. Mn2+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one CoO5 square pyramid, corners with four equivalent MnO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.01 Å) and four longer (2.03 Å) Mn–O bond lengths. Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one MnO5 square pyramid, corners with four equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. There are four shorter (2.02 Å) and one longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Mn2+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3(CoO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa3(CoO3)4 by Materials Project

BaLa3(CoO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are six shorter (2.83 Å) and six longer (2.85 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.66–2.76 Å. There are two inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 1.94 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two Co+3.25+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, three equivalent La3+, and two equivalent Co+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr(CoO3)4 by Materials Project

Ba3Sr(CoO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with four BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.81–3.01 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–O bond distances ranging from 2.76–3.01 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with five BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr3(CoO3)4 by Materials Project

BaSr3(CoO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–O bond distances ranging from 2.70–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Sr–O bond distances ranging from 2.77–2.98 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Sr–O bond distances ranging from 2.74–2.95 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with five SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There is four shorter (1.88 Å) and two longer (1.90 Å) Co–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Sr2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three Sr2+, and two equivalent Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7Co4(CuO6)4 by Materials Project

BaSr7Co4(CuO6)4 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are three shorter (2.81 Å) and nine longer (2.82 Å) Ba–O bond lengths. 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 four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. There are two 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 equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.91–1.99 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.90 Å) and three longer (1.92 Å) Co–O bond length. 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 equivalent CuO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is three shorter (1.95 Å) and three longer (1.96 Å) Cu–O bond length. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Cu–O bond distances ranging from 1.94–1.99 Å. There are six 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 fourteen OBaSr3CoCu octahedra, edges with four equivalent OBaSr3CoCu octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form a mixture of distorted edge, corner, and face-sharing OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the third O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four equivalent OBaSr3CoCu octahedra, and faces with four OBaSr3CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to four Sr and two Cu atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fifth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the sixth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co4(CuO6)4 by Materials Project

Ba3Sr5Co4(CuO6)4 is (Cubic) Perovskite-derived structured and 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 to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.86 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.85 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 two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.86 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.83 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.83 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.84–2.10 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 equivalent CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.82–2.00 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–2.15 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.00 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.08 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 equivalent CoO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–64°. In the second O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the third O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to two Ba, two Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 3–65°. In the fifth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with twelve OBa2Sr2Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the sixth 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 sixteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the seventh 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 eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with five OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBa2Sr2CoCu octahedra, edges with four equivalent OBa3SrCoCu octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with seven OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the thirteenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the fourteenth O site, O is bonded to three Ba, one Sr, and two Co atoms to form distorted OBa3SrCo2 octahedra that share corners with twenty OBa2Sr2Cu2 octahedra, edges with four equivalent OBa3SrCoCu octahedra, and faces with six OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn2Bi by Materials Project

BaSn2Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Sn and five Bi atoms to form BaSn7Bi5 cuboctahedra that share corners with nine BaSn7Bi5 cuboctahedra and faces with seven BaSn5Bi7 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.64–3.68 Å. There are a spread of Ba–Bi bond distances ranging from 3.66–3.71 Å. In the second Ba site, Ba is bonded to five Sn and seven Bi atoms to form BaSn5Bi7 cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.74 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–3.72 Å. In the third Ba site, Ba is bonded to eleven Sn and one Bi atom to form distorted BaSn11Bi cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.69 Å. The Ba–Bi bond length is 3.67 Å. In the fourth Ba site, Ba is bonded to nine Sn and three Bi atoms to form a mixture of distorted corner and face-sharing BaSn9Bi3 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.67–3.71 Å. There are two shorter (3.67 Å) and one longer (3.69 Å) Ba–Bi bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.04 Å) and two longer (3.35 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.50 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.37 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sn–Bi bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.02 Å) and two longer (3.46 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba, five Sn, and one Bi atom. There are one shorter (3.03 Å) and one longer (3.47 Å) Sn–Sn bond lengths. The Sn–Bi bond length is 3.51 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted square co-planar geometry to four Ba and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr2Co(CuO4)3 by Materials Project

Ba2Sr2Co(CuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.90 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–2.89 Å. In the third 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 six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.85 Å. In the fourth 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 BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.87 Å. There are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.83 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.81 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six 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 2.71–2.88 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Cu–O bond distances ranging from 1.98–2.00 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.06 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 four BaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.97–2.05 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the fifth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with six OBa2Sr2Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with eight OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the sixth O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBa2Sr2Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, and two equivalent Co atoms. In the ninth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with fourteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with sixteen OBa2Sr2Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with four OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the thirteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–61°. In the fifteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Ba, two Sr, one Co, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Expeditious Coordination-Driven Construction of Hierarchically Nanoporous Barium Salts

Organic moieties-derived salts with permanent porosity and polarized channels have shown unique features and attractive performance in the field of adsorption, separation, and conduction. However, state-of-the-art organic salts generally rely on ionic interaction and hydrogen bonding formation to maintain the porous channels. The synthesis of organic moiety-derived salts with permanent accessible pores even after removal of the trapped guest molecules, and without the constraint of hydrogen bonding formation still remains a great challenge. Herein, we present an expeditious construction pathway to generate hierarchically nanoporous barium salts without hydrogen bonding formation. The strong ionic interaction of the barium cation and sulfonate anions led to rapid reaction equilibrium (~2 min), affording diverse barium-derived ionic polymer (Ba-IP) with permanent porosity and highly polarized channels. The produced Ba-IP materials with abundant cations and anions displayed high CO 2 /N 2 and CO 2 /CH 4 separation performance, with the selectivities reaching up to 89.5 and 280, respectively, at 273 K, surpassing most of the organic polymers functionalized by ionic moieties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗