Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ba(CO3)2”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(CO3)2 by Materials Project

Ba(C1O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 5-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.43 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.27 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2(CO3)2 by Materials Project

Ba(HO2)2(CO)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two formaldehyde molecules and one Ba(HO2)2 sheet oriented in the (0, 0, 1) direction. In the Ba(HO2)2 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.83 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa(CO3)2 by Materials Project

BaCa(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.20 Å. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg(CO3)2 by Materials Project

BaMg(CO3)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent MgO6 octahedra. There are six shorter (2.85 Å) and six longer (3.11 Å) Ba–O bond lengths. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share edges with six equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.09 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa(CO3)2 by Materials Project

BaCa(CO3)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.89 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa(CO3)2 by Materials Project

BaCa(CO3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.31 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.72 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH4(CO3)2 by Materials Project

BaH4(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.02 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg(CO3)2 by Materials Project

BaMg(CO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent MgO6 octahedra. All Ba–O bond lengths are 2.98 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share edges with six equivalent BaO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Mg2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa2(CoN2)2 by Materials Project

BaCa2(CoN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.13 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.47 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.48 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a linear geometry to two N3- atoms. Both Co–N bond lengths are 1.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the second N3- site, N3- is bonded to one Ba2+, two Ca2+, and one Co3+ atom to form distorted corner-sharing NBaCa2Co trigonal pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Ba2+, two Ca2+, and one Co3+ atom. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to one Ba2+, two Ca2+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y2Co4O15 by Materials Project

Ba6Y2Co4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.20 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.35 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Co–O bond distances ranging from 1.80–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Y3+, and one Co3+ atom to form distorted corner-sharing OBa4YCo octahedra. The corner-sharing octahedra tilt angles range from 54–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCeC2O6F by Materials Project

BaCe(CO3)2F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ba(C1O3)2 sheets oriented in the (0, 0, 1) direction and three BaCe2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. In each Ba(C1O3)2 sheet, Ba2+ is bonded in an octahedral geometry to six O2- atoms. All Ba–O bond lengths are 2.65 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one C4+ atom. In each BaCe2C2(O3F)2 sheet, Ba2+ is bonded in a hexagonal planar geometry to six F1- atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ba–F bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.67 Å. In the second Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.62 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.58 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms. In the second F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ho2Co4O11 by Materials Project

Ba2Ho2Co4O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.73–3.08 Å. Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.45–2.67 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.84–2.11 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the third Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Co–O bond distances ranging from 1.89–2.14 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ho3+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Co2WO9 by Materials Project

Ba3WCo2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 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 nine BaO12 cuboctahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with three equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.01 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.86–3.12 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–2.99 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CoO6 octahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 2.10–2.15 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one W6+, and one Co3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one W6+, and one Co3+ atom to form distorted corner-sharing OBa4CoW octahedra. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Nd2Co4O11 by Materials Project

Ba2Nd2Co4O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.08 Å. Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.53–2.72 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.83–2.01 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.84–2.14 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. In the fourth Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Co3+ atoms to form distorted edge-sharing OBa4Co2 octahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Sm2Co4O15 by Materials Project

Ba4Sr2Sm2Co4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.43 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.39 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.24 Å. In the eighth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. There are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.46–2.61 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.73 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.73 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.61 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.54 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.61 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.58 Å. There are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.89–2.22 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–61°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Co–O bond distances ranging from 1.82–1.94 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the seventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–65°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Sm3+, and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Co3+ atoms. In the seventh O2- site, O2- is bonded to three Ba2+, two Sm3+, and one Co3+ atom to form distorted face-sharing OBa3Sm2Co octahedra. In the eighth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa3SrSmCo octahedra. In the ninth O2- site, O2- is bonded to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa3SrSmCo octahedra. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sr2+, and one Co3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sr2+, and one Co3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Sm3+, and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFeCoPbO5 by Materials Project

BaFeCoPbO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a cornercorner with one FeO5 trigonal bipyramid, faces with four equivalent BaO12 cuboctahedra, faces with six equivalent CoO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one BaO12 cuboctahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. Pb2+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Fe3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Co3+, and one Pb2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Fe3+, one Co3+, and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Fe3+, one Co3+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr2Dy2Co4O15 by Materials Project

Ba4Sr2Dy2Co4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.39 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.46–2.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.72 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.63 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.62 Å. There are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–59°. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–64°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent SrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.86–2.21 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two equivalent Sr2+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two equivalent Sr2+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Dy3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Dy3+, and two Co3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Dy3+, and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, one Dy3+, and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Dy3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Dy3+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sr2+, one Dy3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Gd2Co4O11 by Materials Project

Ba2Gd2Co4O11 crystallizes in the orthorhombic Pmmm 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 CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. Gd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.49–2.65 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.89–2.15 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form edge-sharing OBa4Co2 octahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗