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DOE OSTI2020

Materials Data on BaO5 by Materials Project

BaO5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaO5 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three equivalent Ba atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted T-shaped geometry to two equivalent Ba and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YTlV2O7 by Materials Project

Ba2YV2TlO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.84 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BaO5 square pyramids, corners with four equivalent VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with four equivalent BaO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.42 Å) and two longer (2.43 Å) Y–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 square pyramids, and corners with four equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. Tl1+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two VO5 trigonal bipyramids, edges with four equivalent TlO6 octahedra, and edges with eight BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–O bond distances ranging from 2.80–2.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the fourth O2- site, O2- is bonded to two Ba2+ and four equivalent Tl1+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one V3+, and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba25(Bi5O18)3 by Materials Project

Ba25(Bi5O18)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.24 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.45 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.91–3.28 Å. In the fourth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.24 Å. In the fifth Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.04–3.29 Å. In the sixth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 3.02–3.24 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.42 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.44 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.09 Å. In the eleventh Ba site, Ba is bonded in a distorted pentagonal planar geometry to five O atoms. There are three shorter (2.52 Å) and two longer (2.67 Å) Ba–O bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.27 Å. In the fourteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.56 Å) and one longer (2.60 Å) Ba–O bond lengths. In the fifteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.15 Å. In the sixteenth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.27 Å. In the seventeenth Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.61 Å) and two longer (2.87 Å) Ba–O bond lengths. In the eighteenth Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.74 Å. In the nineteenth Ba site, Ba is bonded to five O atoms to form BaO5 square pyramids that share corners with three equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–30°. There are a spread of Ba–O bond distances ranging from 2.44–2.59 Å. In the twentieth Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.32 Å. In the twenty-first Ba site, Ba is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the twenty-second Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.52–2.60 Å. In the twenty-third Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.80 Å. In the twenty-fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. In the twenty-fifth Ba site, Ba is bonded to five O atoms to form distorted BaO5 square pyramids that share corners with five BiO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.48–2.67 Å. There are fifteen inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Bi–O bond distances ranging from 2.18–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Bi–O bond distances ranging from 2.21–2.28 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Bi–O bond distances ranging from 2.25–2.34 Å. In the fourth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the fifth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–O bond distances ranging from 2.17–2.21 Å. In the sixth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. In the seventh Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the eighth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. In the ninth Bi site, Bi is bonded to five O atoms to form distorted corner-sharing BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of Bi–O bond distances ranging from 2.13–2.35 Å. In the tenth Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.43 Å. In the eleventh Bi site, Bi is bonded to five O atoms to form corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.37 Å. In the twelfth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. In the thirteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with five BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.15 Å. In the fourteenth Bi site, Bi is bonded to five O atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.01–2.16 Å. In the fifteenth Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra and corners with three equivalent BaO5 square pyramids. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ba and one Bi atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Bi atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ba and one Bi atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ba and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the eighth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the ninth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the tenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eleventh O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the twelfth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the fourteenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Bi atoms. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the seventeenth O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Ba and two Bi atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three Ba and two Bi atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-first O site, O is bonded to four Ba and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Bi atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to five Ba and one Bi atom. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to three Ba and one Bi atom. In the twenty-fifth O site, O is bonded in a see-saw-like geometry to two Ba and two Bi atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to four Ba and one Bi atom. In the twenty-seventh O site, O is bonded in a 6-coordinate g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2O2 by Materials Project

Na2BaO2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Na–O bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO5 trigonal bipyramids, and edges with three equivalent BaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.29–2.45 Å. Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO5 trigonal bipyramids, edges with three equivalent NaO4 tetrahedra, and edges with two equivalent BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.72–2.75 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa3Na3 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Na4 octahedra. The corner-sharing octahedra tilt angles range from 26–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mg2Tl2Cr3O10 by Materials Project

Ba2Mg2Cr3Tl2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.65–2.78 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids and edges with four equivalent CrO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.68 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 1.90–2.04 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one BaO5 trigonal bipyramid, a cornercorner with one CrO5 trigonal bipyramid, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–O bond distances ranging from 2.49–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.47–3.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr+3.33+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Cr+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr+3.33+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms to form distorted corner-sharing OMg2Cr2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two equivalent Cr+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In2O7 by Materials Project

Ba4In2O7 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two Ba4In2O7 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share a cornercorner with one InO6 octahedra, corners with four equivalent BaO5 square pyramids, corners with four equivalent InO5 trigonal bipyramids, and edges with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.37 Å) and four longer (2.99 Å) Ba–O bond lengths. 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 2.82–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.58 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.05 Å) Ba–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share corners with four equivalent BaO5 square pyramids and corners with four equivalent InO5 trigonal bipyramids. There are one shorter (2.07 Å) and four longer (2.22 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent InO6 octahedra and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–O bond distances ranging from 2.12–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with two equivalent OBa5In octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedral tilt angles are 73°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa5In octahedra, corners with four equivalent OBa4In square pyramids, edges with two equivalent OBa4In2 octahedra, faces with six OBa5In octahedra, and faces with two equivalent OBa4In square pyramids. The corner-sharing octahedra tilt angles range from 3–51°. In the third O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form OBa5In octahedra that share corners with eight OBa5In octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with eight OBa5In octahedra. The corner-sharing octahedra tilt angles range from 3–49°. In the fourth O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form distorted OBa5In octahedra that share corners with twelve OBa5In octahedra, a cornercorner with one OBa4In square pyramid, edges with eight OBa5In octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one In3+ atom to form distorted OBa4In square pyramids that share corners with nine OBa5In octahedra, corners with four equivalent OBa4In square pyramids, edges with four equivalent OBa4In square pyramids, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca2Tl2Sn3O10 by Materials Project

Ba2Ca2Tl2Sn3O10 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2Ca2Tl2Sn3O10 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.46–3.02 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent SnO5 trigonal bipyramids, and edges with four equivalent BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.36–2.96 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- atoms. All Ca–O bond lengths are 2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.55 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.40–2.47 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.42 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids and corners with four equivalent SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.98–2.10 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to five O2- atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.99–2.12 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form distorted corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Tl1+, and one Sn+3.33+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 16°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Sn+3.33+ atom. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4O17 by Materials Project

Ba8Bi4O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and 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 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two BiO6 octahedra and corners with four equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ba–O bond distances ranging from 2.55–2.64 Å. In the third 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 2.78–3.42 Å. In the fourth 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 2.78–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.45 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ba–O bond distances ranging from 2.47–2.68 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.08–2.22 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and corners with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–O bond distances ranging from 2.08–2.29 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.09–2.13 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with five BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Bi+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and two Bi+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+4.50+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the seventeenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form distorted edge-sharing OBa3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Bi3O11 by Materials Project

Ba5Bi3O11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two 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 2.73–3.34 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.47 Å) and two longer (2.76 Å) Ba–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.13–2.21 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Bi–O bond distances ranging from 2.25–2.31 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra and corners with three equivalent BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Bi4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to five Ba2+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Bi4+ atoms to form a mixture of distorted face and corner-sharing OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Bi4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaZn2Si2O7 by Materials Project

BaZn2Si2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with four equivalent ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.84 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BaO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(Bi2O3)7 by Materials Project

Ba5Bi10O17(BiO)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba5Bi10O17 sheet oriented in the (0, 0, 1) direction and two BiO sheets oriented in the (0, 0, 1) direction. In the Ba5Bi10O17 sheet, there are five 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 2.73–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ba–O bond distances ranging from 2.59–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BaO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.83 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.98 Å. There are ten inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.84 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, edges with four equivalent BaO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.28–2.98 Å. In the third Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the fourth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the fifth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.52–2.94 Å. In the sixth Bi+2.29+ site, Bi+2.29+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.49–2.76 Å. In the seventh Bi+2.29+ site, Bi+2.29+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.96 Å. In the eighth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. In the ninth Bi+2.29+ site, Bi+2.29+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the tenth Bi+2.29+ site, Bi+2.29+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Bi+2.29+, and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Bi+2.29+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+ and four equivalent Bi+2.29+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form a mixture of distorted edge and corner-sharing OBa4Bi trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent Bi+2.29+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to five Bi+2.29+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Bi+2.29+ atoms. In the fourteenth O2- site, O2- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa5 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to four equivalent Ba2+ and one Bi+2.29+ atom to form distorted OBa4Bi trigonal bipyramids that share a cornercorner with one OBi4 tetrahedra, corners with eight OBa5 trigonal bipyramids, and edges with four equivalent OBa4Bi trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+ and five Bi+2.29+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+2.29+ atoms to form distorted OBi4 tetrahedra that share corners with six equivalent OBi4 tetrahedra and a cornercorner with one OBa4Bi trigonal bipyramid. In each BiO sheet, there are two inequivalent Bi+2.29+ sites. In the first Bi+2.29+ site, Bi+2.29+ is bonded in a 2-coordinate geometry to three equivalent O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.98 Å. In the second Bi+2.29+ site, Bi+2.29+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.29+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Bi+2.29+ atoms.

36 MATERIALS SCIENCE↗