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DOE OSTI2020

Materials Data on KInP2S7 by Materials Project

KInP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.43–3.81 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one InS6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–S bond distances ranging from 2.02–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one In3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3In2F12 by Materials Project

Ba3In2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent InF7 pentagonal bipyramids, and faces with two equivalent InF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.83–2.97 Å. In3+ is bonded to seven F1- atoms to form distorted InF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one InF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of In–F bond distances ranging from 2.15–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one In3+ atom. In the third F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted edge-sharing FBa2In2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Cs3InO3 by Materials Project

Cs3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.92–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na3InS3 by Materials Project

Na3InS3 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 trigonal pyramids that share corners with two NaS6 octahedra, corners with four equivalent NaS4 tetrahedra, corners with five equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with two equivalent NaS4 trigonal pyramids, and a faceface with one NaS6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Na–S bond distances ranging from 2.78–2.88 Å. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with three NaS6 octahedra, corners with two equivalent NaS4 tetrahedra, corners with three equivalent InS4 tetrahedra, corners with four equivalent NaS4 trigonal pyramids, edges with three NaS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Na–S bond distances ranging from 2.77–2.86 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with four equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with three equivalent NaS6 octahedra, edges with two equivalent NaS4 tetrahedra, edges with two equivalent InS4 tetrahedra, and faces with two equivalent NaS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.84–3.33 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form distorted NaS6 octahedra that share corners with two equivalent NaS4 tetrahedra, corners with four equivalent InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with five NaS6 octahedra, edges with two equivalent InS4 tetrahedra, and edges with four equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.84–3.40 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four NaS6 octahedra, corners with three equivalent NaS4 tetrahedra, corners with five equivalent NaS4 trigonal pyramids, edges with two NaS6 octahedra, an edgeedge with one NaS4 tetrahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of In–S bond distances ranging from 2.46–2.56 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SNa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–59°. In the third S2- site, S2- is bonded to five Na1+ and one In3+ atom to form a mixture of corner and edge-sharing SNa5In octahedra. The corner-sharing octahedral tilt angles are 14°.

36 MATERIALS SCIENCE↗
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Materials Data on Na5InS4 by Materials Project

Na5InS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with four equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with four NaS4 tetrahedra, an edgeedge with one NaS6 octahedra, an edgeedge with one NaS5 square pyramid, an edgeedge with one InS4 tetrahedra, and edges with two NaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Na–S bond distances ranging from 2.73–2.92 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 square pyramids that share corners with two equivalent NaS6 octahedra, corners with three equivalent InS4 tetrahedra, corners with nine NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, an edgeedge with one InS4 tetrahedra, and edges with three NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Na–S bond distances ranging from 2.88–3.20 Å. In the third Na1+ site, Na1+ is bonded to four S2- atoms to form NaS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with four equivalent NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, an edgeedge with one NaS5 square pyramid, an edgeedge with one InS4 tetrahedra, and edges with two equivalent NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–S bond distances ranging from 2.71–2.96 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with ten NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent NaS5 square pyramids, edges with two equivalent InS4 tetrahedra, and edges with four NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.91–3.22 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent NaS6 octahedra, corners with three equivalent NaS5 square pyramids, corners with six NaS4 tetrahedra, edges with two equivalent NaS6 octahedra, an edgeedge with one NaS5 square pyramid, and edges with three NaS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one In3+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(InSe2)2 by Materials Project

ZnIn2Se4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg(InTe2)2 by Materials Project

Mg(InTe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to four Te2- atoms to form MgTe4 tetrahedra that share corners with eight equivalent InTe4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.84 Å) Mg–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with four equivalent InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on AlInS3 by Materials Project

InAlS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.52–2.71 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.25–2.30 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Na3InO4 by Materials Project

Rb2Na3InO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.06 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent InO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.43 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on InGaS3 by Materials Project

InGaS3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five S2- atoms to form InS5 trigonal bipyramids that share corners with four equivalent GaS4 tetrahedra, an edgeedge with one GaS4 tetrahedra, and edges with two equivalent InS5 trigonal bipyramids. There are a spread of In–S bond distances ranging from 2.53–2.70 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent InS5 trigonal bipyramids, and an edgeedge with one InS5 trigonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.27–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InGaSe3 by Materials Project

InGaSe3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent GaSe4 tetrahedra, an edgeedge with one GaSe4 tetrahedra, and edges with two equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.66–2.88 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with four equivalent InSe5 trigonal bipyramids, and an edgeedge with one InSe5 trigonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.41–2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent In3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K2Na3InO4 by Materials Project

K2Na3InO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.15 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent KO6 octahedra, edges with two equivalent NaO4 tetrahedra, edges with two equivalent InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.83–2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one KO6 octahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, edges with two equivalent KO6 octahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent KO6 octahedra, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaYbInSe4 by Materials Project

CaYbInSe4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with four equivalent CaSe6 octahedra, corners with four equivalent YbSe6 octahedra, corners with four equivalent InSe4 tetrahedra, edges with two equivalent YbSe6 octahedra, and an edgeedge with one InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ca–Se bond distances ranging from 2.93–3.01 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent CaSe6 octahedra, corners with two equivalent InSe4 tetrahedra, edges with two equivalent CaSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent YbSe6 octahedra, corners with four equivalent CaSe6 octahedra, an edgeedge with one CaSe6 octahedra, and edges with two equivalent YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of In–Se bond distances ranging from 2.58–2.64 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ca2+, two equivalent Yb3+, and one In3+ atom to form distorted corner-sharing SeCaYb2In trigonal pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Yb3+, and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Yb3+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaYbInS4 by Materials Project

CaYbInS4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with four equivalent YbS6 octahedra, corners with four equivalent InS4 tetrahedra, edges with two equivalent YbS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ca–S bond distances ranging from 2.81–2.90 Å. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with four equivalent CaS6 octahedra, corners with two equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, edges with two equivalent YbS6 octahedra, and edges with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are four shorter (2.80 Å) and two longer (2.82 Å) Yb–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent YbS6 octahedra, corners with four equivalent CaS6 octahedra, an edgeedge with one CaS6 octahedra, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of In–S bond distances ranging from 2.44–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ca2+, two equivalent Yb3+, and one In3+ atom to form distorted corner-sharing SCaYb2In trigonal pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Yb3+, and one In3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Yb3+, and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2InBrO3 by Materials Project

Ba2InO3Br crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.32 Å) and one longer (3.71 Å) Ba–Br bond lengths. 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 2.59–3.07 Å. In3+ is bonded to five O2- and one Br1- atom to form distorted corner-sharing InBrO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.19 Å) In–O bond lengths. The In–Br bond length is 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second 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 12°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3In2Br2O5 by Materials Project

Ba3In2O5Br2 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 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. There are four shorter (3.34 Å) and one longer (3.74 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InBrO5 square pyramids. There are four shorter (3.06 Å) and eight longer (3.22 Å) Ba–O bond lengths. In3+ is bonded to five O2- and one Br1- atom to form distorted InBrO5 square pyramids that share corners with five equivalent InBrO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.10 Å) and four longer (2.18 Å) In–O bond lengths. The In–Br bond length is 3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second 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 0°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBiO3 by Materials Project

BiInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of In–O bond distances ranging from 2.17–2.29 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent In3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2InClO3 by Materials Project

Ba2InO3Cl crystallizes in the tetragonal P4/nmm 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 2.59–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.23 Å) and one longer (3.39 Å) Ba–Cl bond lengths. In3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing InClO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.18 Å) In–O bond lengths. The In–Cl bond length is 3.24 Å. 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 corner and edge-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗