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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3In2O6 by Materials Project

Ba3In2O6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.17 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.25 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent InO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are two shorter (2.07 Å) and two longer (2.12 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 corners with two equivalent InO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.18 Å) and two longer (2.36 Å) In–O bond lengths. There are three 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 eight equivalent OBa4In2 octahedra and corners with two equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–79°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11In6O3 by Materials Project

Ba11In6O3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted single-bond geometry to five In and one O atom. There are a spread of Ba–In bond distances ranging from 3.60–3.86 Å. The Ba–O bond length is 2.82 Å. In the second Ba site, Ba is bonded in a distorted bent 150 degrees geometry to three In and two equivalent O atoms. There are two shorter (3.61 Å) and one longer (3.63 Å) Ba–In bond lengths. Both Ba–O bond lengths are 2.85 Å. In the third Ba site, Ba is bonded in a linear geometry to four equivalent In and two O atoms. There are two shorter (3.89 Å) and two longer (3.90 Å) Ba–In bond lengths. There are one shorter (2.74 Å) and one longer (2.80 Å) Ba–O bond lengths. In the fourth Ba site, Ba is bonded in a linear geometry to four equivalent In and two equivalent O atoms. All Ba–In bond lengths are 3.80 Å. Both Ba–O bond lengths are 2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Ba and one In atom. The In–In bond length is 3.17 Å. In the second In site, In is bonded in a 10-coordinate geometry to seven Ba and three In atoms. The In–In bond length is 2.91 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the second O site, O is bonded to six Ba atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 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 distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.99–3.08 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.98–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.01–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.11–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with four OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, and edges with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5In5O12 by Materials Project

Ba5In5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 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 2.63–3.30 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.21 Å) In–O bond lengths. In the second In+2.80+ site, In+2.80+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.12–2.29 Å. In the third In+2.80+ site, In+2.80+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.13–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In+2.80+ atoms to form distorted OBa4In2 octahedra that share corners with five OBa4In2 octahedra, corners with four OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, edges with two OBa2In2 tetrahedra, and a faceface with one OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to two Ba2+ and two In+2.80+ atoms to form distorted OBa2In2 tetrahedra that share corners with three OBa4In2 octahedra, corners with three equivalent OBa2In2 tetrahedra, and edges with three OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 32–65°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.80+ atoms to form distorted OBa4In2 octahedra that share corners with four OBa4In2 octahedra, corners with six OBa2In2 tetrahedra, edges with two equivalent OBa2In2 tetrahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In+2.80+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two In+2.80+ atoms to form distorted OBa2In2 tetrahedra that share corners with five OBa4In2 octahedra, corners with four OBa2In2 tetrahedra, and edges with two OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In+2.80+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.80+ atoms to form distorted OBa4In2 octahedra that share corners with four OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with four equivalent OBa4In2 octahedra, and edges with four OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8In8O19 by Materials Project

Ba8In8O19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 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 2.64–3.27 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 2.66–3.26 Å. There are six inequivalent In+2.75+ sites. In the first In+2.75+ site, In+2.75+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of In–O bond distances ranging from 2.15–2.38 Å. In the second In+2.75+ site, In+2.75+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.15 Å) In–O bond lengths. In the third In+2.75+ site, In+2.75+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.16 Å) In–O bond lengths. In the fourth In+2.75+ site, In+2.75+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of In–O bond distances ranging from 2.16–2.36 Å. In the fifth In+2.75+ site, In+2.75+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of In–O bond distances ranging from 2.07–2.12 Å. In the sixth In+2.75+ site, In+2.75+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent InO6 octahedra and a cornercorner with one InO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.07 Å) and two longer (2.11 Å) In–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with two equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with two OBa2In2 tetrahedra, a cornercorner with one OBa2In2 trigonal pyramid, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with two OBa2In2 tetrahedra, a cornercorner with one OBa2In2 trigonal pyramid, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two In+2.75+ atoms to form distorted OBa2In2 trigonal pyramids that share corners with eight OBa4In2 octahedra and a cornercorner with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–80°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two In+2.75+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Ba2+ and two In+2.75+ atoms to form distorted OBa2In2 tetrahedra that share corners with eight OBa4In2 octahedra, a cornercorner with one OBa2In2 tetrahedra, and a cornercorner with one OBa2In2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–81°. In the tenth O2- site, O2- is bonded to four Ba2+ and two In+2.75+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and two In+2.75+ atoms to form distorted OBa2In2 tetrahedra that share corners with eight OBa4In2 octahedra and a cornercorner with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 16–82°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In2O7 by Materials Project

Ba4In2O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ba4In2O7 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first 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 2.68–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.06 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 2.66–3.07 Å. In the fourth 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 2.64–3.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form distorted corner-sharing InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 17°. There are one shorter (2.09 Å) and four longer (2.13 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. There are four shorter (2.21 Å) and two longer (2.24 Å) In–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of distorted corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 13–18°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to five Ba2+ and one In3+ atom to form a mixture of corner and edge-sharing OBa5In octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8In6O17 by Materials Project

Ba8In6O17 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. In the second 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 2.64–3.11 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 2.63–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.06 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 2.64–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.04 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. In the eighth 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. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.08–2.23 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.07–2.21 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.08–2.21 Å. In the fourth In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.07–2.22 Å. In the fifth In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.07–2.23 Å. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.06–2.23 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, a cornercorner with one OBa2In2 tetrahedra, edges with four OBa4In2 octahedra, and an edgeedge with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. In the second O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with five OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with three OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two In3+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with three OBa4In2 octahedra, a cornercorner with one OBa3In tetrahedra, and edges with three OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the seventh O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with three OBa2In2 tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two In3+ atoms. In the ninth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two In3+ atoms. In the eleventh O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, a cornercorner with one OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and an edgeedge with one OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the fifteenth O2- site, O2- is bonded to three Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.34 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the fourth 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 2.81–3.07 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with two equivalent InO6 octahedra and corners with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are one shorter (2.11 Å) and four longer (2.14 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.08–2.23 Å. In the third In3+ site, In3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.07–2.13 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of In–O bond distances ranging from 2.06–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with four OBa4In2 octahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with eight OBa4In2 octahedra, corners with two equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with three OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two equivalent In3+ atoms. In the sixth O2- site, O2- is bonded to two Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 tetrahedra that share corners with ten OBa4In2 octahedra and corners with two equivalent OBa2In2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. In the seventh O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with six OBa4In2 octahedra, corners with four equivalent OBa2In2 tetrahedra, edges with two equivalent OBa4In2 octahedra, and faces with two equivalent OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaInO3 by Materials Project

BaInO3 crystallizes in the orthorhombic Amm2 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 2.79–3.12 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are four shorter (2.14 Å) and two longer (2.19 Å) In–O bond lengths. In the second In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are two shorter (2.15 Å) and four longer (2.19 Å) In–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two In atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the second O site, O is bonded to four equivalent Ba and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8In6O17 by Materials Project

Ba8In6O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. In the second 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 2.63–3.13 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are a spread of In–O bond distances ranging from 2.07–2.23 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form corner-sharing InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.07–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to three equivalent Ba2+ and one In3+ atom to form distorted OBa3In tetrahedra that share corners with two equivalent OBa4In2 octahedra, corners with two equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa3In tetrahedra, an edgeedge with one OBa4In2 octahedra, and edges with two equivalent OBa3In tetrahedra. The corner-sharing octahedral tilt angles are 3°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.03 Å) and eight longer (3.05 Å) Ba–O bond lengths. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.01 Å) and four longer (2.15 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaInO3 by Materials Project

BaInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Ba–O bond lengths are 3.03 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.14 Å. O is bonded to four equivalent Ba and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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 Ba2In2O5 by Materials Project

Ba2In2O5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–O bond distances ranging from 2.09–2.39 Å. In the second In3+ site, In3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.25 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 trigonal pyramids that share corners with eight OBa4In2 octahedra and corners with two equivalent OBa2In2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–71°.

36 MATERIALS SCIENCE↗