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DOE OSTI2020

Materials Data on Ba3SmB24 by Materials Project

Ba3SmB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.11–3.16 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.12 Å) and sixteen longer (3.13 Å) Ba–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.11 Å) Sm–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.78 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four equivalent Ba and five B atoms. In the sixth B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Pr2Co4O15 by Materials Project

Ba6Pr2Co4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent CoO6 octahedra and faces with three CoO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.76–3.34 Å. In the second 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 2.71–3.30 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 2.73–3.36 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 2.76–3.40 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 2.81–3.41 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 2.75–3.32 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.45 Å. In the ninth 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 2.59–2.86 Å. In the tenth 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 2.59–2.87 Å. In the eleventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.58–2.78 Å. In the twelfth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six CoO4 tetrahedra and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.75 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.69 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.73 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.71 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.73 Å. There are eight 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–64°. There are a spread of Co–O bond distances ranging from 1.80–1.95 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–66°. There are a spread of Co–O bond distances ranging from 1.82–1.94 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–64°. There are a spread of Co–O bond distances ranging from 1.83–1.92 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–68°. There are a spread of Co–O bond distances ranging from 1.81–1.97 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 BaO6 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 1.81–1.94 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 BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–67°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the seventh 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 1.85–2.28 Å. In the eighth 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 1.89–2.24 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Pr3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr3+, and two Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Pr3+, and two Co3+ atoms. In the nineteenth O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form distorted OBa4PrCo octahedra that share corners with two equivalent OBa4PrCo octahedra and a faceface with one OBa3Pr2Co octahedra. The corner-sharing octahedra tilt angles range from 34–36°. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Pr3+, and one Co3+ atom. In the twenty-first O2- site, O2- is bonded to three Ba2+, two Pr3+, and one Co3+ atom to form distorted OBa3Pr2Co octahedra that share corners with two equivalent OBa3Pr2Co octahedra and a faceface with one OBa4PrCo octahedra. The corner-sharing octahedral tilt angles are 34°. In the twenty-second O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form a mixture of distorted corner and face-sharing OBa4PrCo octahedra. The corner-sharing octahedra tilt angles range from 34–36°. In the twenty-third O2- site, O2- is bonded to four Ba2+, one Pr3+, and one Co3+ atom to form distorted face-sharing OBa4PrCo octahedra. In the twenty-fourth O2- site, O2- is bonded to three Ba2+, two Pr3+, and one Co3+ atom to form distorted OBa3Pr2Co octahedra that share corners with two equivalent OBa3Pr2Co octahedra and faces with two OBa4PrCo octahedra. The corner-sharing octahedral tilt angles are 34°. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Pm by Materials Project

Ba3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with twelve equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen BaBa8Pm4 cuboctahedra. There are four shorter (4.19 Å) and four longer (4.22 Å) Ba–Ba bond lengths. All Ba–Pm bond lengths are 4.22 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Pm atoms to form BaBa8Pm4 cuboctahedra that share corners with four equivalent BaBa8Pm4 cuboctahedra, corners with eight equivalent PmBa12 cuboctahedra, edges with twenty-four BaBa8Pm4 cuboctahedra, faces with six equivalent PmBa12 cuboctahedra, and faces with twelve BaBa8Pm4 cuboctahedra. All Ba–Pm bond lengths are 4.19 Å. Pm is bonded to twelve Ba atoms to form PmBa12 cuboctahedra that share corners with four equivalent PmBa12 cuboctahedra, corners with eight equivalent BaBa8Pm4 cuboctahedra, edges with eight equivalent PmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with fourteen BaBa8Pm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2Bi2O7 by Materials Project

KBa2Bi2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. 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, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.15 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.09 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. There are five inequivalent O sites. In the first O site, O is bonded to one K, four equivalent Ba, and one Bi atom to form distorted OKBa4Bi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four equivalent K, one Ba, and one Bi atom to form distorted OK4BaBi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O site, O is bonded to four Ba and two equivalent Bi atoms to form distorted OBa4Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the fifth O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twenty-two OKBa4Bi octahedra, edges with four equivalent OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Mo by Materials Project

Ba3Mo is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Mo atoms to form a mixture of distorted edge, corner, and face-sharing BaBa4Mo4 tetrahedra. All Ba–Ba bond lengths are 3.81 Å. All Ba–Mo bond lengths are 3.81 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ba and six equivalent Mo atoms. All Ba–Mo bond lengths are 4.40 Å. Mo is bonded in a body-centered cubic geometry to fourteen Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sm by Materials Project

Ba3Sm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Sm atoms to form BaBa8Sm4 cuboctahedra that share corners with twelve equivalent BaBa8Sm4 cuboctahedra, edges with eight equivalent SmBa12 cuboctahedra, edges with sixteen BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with fourteen BaBa8Sm4 cuboctahedra. There are four shorter (4.21 Å) and four longer (4.23 Å) Ba–Ba bond lengths. All Ba–Sm bond lengths are 4.21 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Sm atoms to form BaBa8Sm4 cuboctahedra that share corners with four equivalent BaBa8Sm4 cuboctahedra, corners with eight equivalent SmBa12 cuboctahedra, edges with twenty-four BaBa8Sm4 cuboctahedra, faces with six equivalent SmBa12 cuboctahedra, and faces with twelve BaBa8Sm4 cuboctahedra. All Ba–Sm bond lengths are 4.23 Å. Sm is bonded to twelve Ba atoms to form SmBa12 cuboctahedra that share corners with four equivalent SmBa12 cuboctahedra, corners with eight equivalent BaBa8Sm4 cuboctahedra, edges with eight equivalent SmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sm4 cuboctahedra, faces with four equivalent SmBa12 cuboctahedra, and faces with fourteen BaBa8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nb by Materials Project

Ba3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Nb atoms to form a mixture of distorted edge, corner, and face-sharing BaBa4Nb4 tetrahedra. All Ba–Ba bond lengths are 3.86 Å. All Ba–Nb bond lengths are 3.86 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ba and six equivalent Nb atoms. All Ba–Nb bond lengths are 4.46 Å. Nb is bonded in a body-centered cubic geometry to fourteen Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Mn4Si12Cl3O34 by Materials Project

Ba6Mn4Si12O34Cl3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.40 Å. There are one shorter (2.98 Å) and one longer (3.31 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. There are one shorter (3.07 Å) and one longer (3.69 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.39 Å. Both Ba–Cl bond lengths are 3.60 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.46 Å. Both Ba–Cl bond lengths are 3.50 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. The Ba–Cl bond length is 3.02 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.20 Å. There are one shorter (2.98 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are four inequivalent Mn+2.75+ sites. In the first Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.13 Å. In the second Mn+2.75+ site, Mn+2.75+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.13 Å. In the third Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.62 Å. In the fourth Mn+2.75+ site, Mn+2.75+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.64 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–74°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–73°. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.75+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn+2.75+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn+2.75+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Ba2+ and two equivalent Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn+2.75+, and one Si4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ca by Materials Project

Ba3Ca is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.41 Å) Ba–Ba bond lengths. All Ba–Ca bond lengths are 4.41 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent BaBa8Ca4 cuboctahedra, corners with eight equivalent CaBa12 cuboctahedra, edges with twenty-four BaBa8Ca4 cuboctahedra, faces with six equivalent CaBa12 cuboctahedra, and faces with twelve BaBa8Ca4 cuboctahedra. All Ba–Ca bond lengths are 4.32 Å. Ca is bonded to twelve Ba atoms to form CaBa12 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with eight equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Tm by Materials Project

Ba3Tm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Tm atoms to form BaBa8Tm4 cuboctahedra that share corners with twelve equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra. There are four shorter (4.13 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tm bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tm atoms to form distorted BaBa8Tm4 cuboctahedra that share corners with four equivalent BaBa8Tm4 cuboctahedra, corners with eight equivalent TmBa12 cuboctahedra, edges with twenty-four BaBa8Tm4 cuboctahedra, faces with six equivalent TmBa12 cuboctahedra, and faces with twelve BaBa8Tm4 cuboctahedra. All Ba–Tm bond lengths are 4.13 Å. Tm is bonded to twelve Ba atoms to form TmBa12 cuboctahedra that share corners with four equivalent TmBa12 cuboctahedra, corners with eight equivalent BaBa8Tm4 cuboctahedra, edges with eight equivalent TmBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tm4 cuboctahedra, faces with four equivalent TmBa12 cuboctahedra, and faces with fourteen BaBa8Tm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Sm4Al3(CoO6)5 by Materials Project

Ba12Sm4Al3(CoO6)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. In the second 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 AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three AlO4 tetrahedra, and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.57–2.82 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with three CoO4 tetrahedra, corners with three AlO4 tetrahedra, and faces with two equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.77 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.31 Å. In the 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 2.76–3.38 Å. In the seventh 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 2.77–3.38 Å. In the eighth 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 2.76–3.31 Å. In the ninth 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 2.70–3.37 Å. In the tenth 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 2.73–3.32 Å. In the eleventh 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 2.59–2.86 Å. In the twelfth 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 2.58–2.86 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 2.41–2.77 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 2.37–2.68 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 2.36–2.68 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 2.32–2.78 Å. There are five inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–2.25 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three AlO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.85–2.26 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 and corners with two BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. There are a spread of Co–O bond distances ranging from 1.80–1.91 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 and corners with two BaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–69°. There are a spread of Co–O bond distances ranging from 1.80–1.98 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 and corners with two BaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–66°. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–65°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–60°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two BaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–67°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, two Sm3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Sm3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two Sm3+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa4SmCo octahedra. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+, two Sm3+, and one Co3+ atom to form distorted OBa3Sm2Co octahedra that share corners with two equivalent OBa3Sm2Co octahedra and a faceface with one OBa4SmCo octahedra. The corner-sharing octahedra tilt angles range from 31–33°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Sm3+, and one Co3+ atom. In the seventeenth O2- site, O2- is bonded to four Ba2+, one Sm3+, and one Co3+ atom to form distorted face-sharing OBa4SmCo octahedra. In the eighteenth O2- site, O2- is bonded to three Ba2+, two Sm3+, and one Co3+ atom to form distorted OBa3Sm2Co octahedra that share corners with two equivalent OBa3Sm2Co octahedra and a faceface with one OBa4SmCo octahedra. The corner-sharing octahedra tilt angles range from 31–33°. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Sm3+, and two Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sm3+, and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sm3+, and two Co3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sm3+, one Co3+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, two Sm3+, one Co3+, and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sm3+, one Co3+, and one Al3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Co3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sr(FeO3)5 by Materials Project

Ba4Sr(FeO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.89 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.86 Å) Ba–O bond lengths. 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, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.84 Å) Sr–O bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the second O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to four equivalent Ba and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O site, O is bonded to four equivalent Ba and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaV2(PO7)2 by Materials Project

BaV2(PO7)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.31 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.73 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.74 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ba, one V, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ba, one V, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba, one V, and one O atom. The O–O bond length is 1.26 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Nd by Materials Project

Ba3Nd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Nd atoms to form BaBa8Nd4 cuboctahedra that share corners with twelve equivalent BaBa8Nd4 cuboctahedra, edges with eight equivalent NdBa12 cuboctahedra, edges with sixteen BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with fourteen BaBa8Nd4 cuboctahedra. There are four shorter (4.19 Å) and four longer (4.23 Å) Ba–Ba bond lengths. All Ba–Nd bond lengths are 4.23 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Nd atoms to form BaBa8Nd4 cuboctahedra that share corners with four equivalent BaBa8Nd4 cuboctahedra, corners with eight equivalent NdBa12 cuboctahedra, edges with twenty-four BaBa8Nd4 cuboctahedra, faces with six equivalent NdBa12 cuboctahedra, and faces with twelve BaBa8Nd4 cuboctahedra. All Ba–Nd bond lengths are 4.19 Å. Nd is bonded to twelve Ba atoms to form NdBa12 cuboctahedra that share corners with four equivalent NdBa12 cuboctahedra, corners with eight equivalent BaBa8Nd4 cuboctahedra, edges with eight equivalent NdBa12 cuboctahedra, edges with sixteen equivalent BaBa8Nd4 cuboctahedra, faces with four equivalent NdBa12 cuboctahedra, and faces with fourteen BaBa8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Y by Materials Project

Ba3Y is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Y atoms to form BaBa8Y4 cuboctahedra that share corners with twelve equivalent BaBa8Y4 cuboctahedra, edges with eight equivalent YBa12 cuboctahedra, edges with sixteen BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with fourteen BaBa8Y4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Y bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Y atoms to form BaBa8Y4 cuboctahedra that share corners with four equivalent BaBa8Y4 cuboctahedra, corners with eight equivalent YBa12 cuboctahedra, edges with twenty-four BaBa8Y4 cuboctahedra, faces with six equivalent YBa12 cuboctahedra, and faces with twelve BaBa8Y4 cuboctahedra. All Ba–Y bond lengths are 4.18 Å. Y is bonded to twelve Ba atoms to form YBa12 cuboctahedra that share corners with four equivalent YBa12 cuboctahedra, corners with eight equivalent BaBa8Y4 cuboctahedra, edges with eight equivalent YBa12 cuboctahedra, edges with sixteen equivalent BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with fourteen BaBa8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ce by Materials Project

Ba3Ce is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ce atoms to form BaBa8Ce4 cuboctahedra that share corners with twelve equivalent BaBa8Ce4 cuboctahedra, edges with eight equivalent CeBa12 cuboctahedra, edges with sixteen BaBa8Ce4 cuboctahedra, faces with four equivalent CeBa12 cuboctahedra, and faces with fourteen BaBa8Ce4 cuboctahedra. There are four shorter (4.18 Å) and four longer (4.24 Å) Ba–Ba bond lengths. All Ba–Ce bond lengths are 4.24 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ce atoms to form BaBa8Ce4 cuboctahedra that share corners with four equivalent BaBa8Ce4 cuboctahedra, corners with eight equivalent CeBa12 cuboctahedra, edges with twenty-four BaBa8Ce4 cuboctahedra, faces with six equivalent CeBa12 cuboctahedra, and faces with twelve BaBa8Ce4 cuboctahedra. All Ba–Ce bond lengths are 4.18 Å. Ce is bonded to twelve Ba atoms to form CeBa12 cuboctahedra that share corners with four equivalent CeBa12 cuboctahedra, corners with eight equivalent BaBa8Ce4 cuboctahedra, edges with eight equivalent CeBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ce4 cuboctahedra, faces with four equivalent CeBa12 cuboctahedra, and faces with fourteen BaBa8Ce4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Tb by Materials Project

Ba3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with twelve equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.19 Å) Ba–Ba bond lengths. All Ba–Tb bond lengths are 4.19 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Tb atoms to form BaBa8Tb4 cuboctahedra that share corners with four equivalent BaBa8Tb4 cuboctahedra, corners with eight equivalent TbBa12 cuboctahedra, edges with twenty-four BaBa8Tb4 cuboctahedra, faces with six equivalent TbBa12 cuboctahedra, and faces with twelve BaBa8Tb4 cuboctahedra. All Ba–Tb bond lengths are 4.17 Å. Tb is bonded to twelve Ba atoms to form TbBa12 cuboctahedra that share corners with four equivalent TbBa12 cuboctahedra, corners with eight equivalent BaBa8Tb4 cuboctahedra, edges with eight equivalent TbBa12 cuboctahedra, edges with sixteen equivalent BaBa8Tb4 cuboctahedra, faces with four equivalent TbBa12 cuboctahedra, and faces with fourteen BaBa8Tb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaB24 by Materials Project

NaBa3B24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.10 Å) and eight longer (3.12 Å) Na–B bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.10–3.18 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to twenty-four B atoms. All Ba–B bond lengths are 3.13 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Ba, and five B atoms. There are a spread of B–B bond distances ranging from 1.72–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.74 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.74 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. In the sixth B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. The B–B bond length is 1.67 Å.

36 MATERIALS SCIENCE↗