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DOE OSTI2020

Materials Data on IN3 by Materials Project

IN3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two IN3 clusters. there are five inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a 1-coordinate geometry to one N+0.33+ atom. The N–N bond length is 1.26 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to two N+0.33+ atoms. There is one shorter (1.30 Å) and one longer (1.31 Å) N–N bond length. In the third N+0.33+ site, N+0.33+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one I1- atom. The N–N bond length is 1.27 Å. The N–I bond length is 2.91 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to two N+0.33+ atoms. The N–N bond length is 1.31 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one I1- atom. The N–I bond length is 2.91 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one N+0.33+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one N+0.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3(PO4)2 by Materials Project

In3(PO4)2 crystallizes in the cubic I-43d space group. The structure is three-dimensional. In2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.51 Å) In–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent In2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3(Co10B3)2 by Materials Project

In3(Co10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Co–In bond length is 2.53 Å. All Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to three In and two equivalent B atoms. There are one shorter (2.60 Å) and two longer (2.92 Å) Co–In bond lengths. Both Co–B bond lengths are 2.15 Å. There are two inequivalent In sites. In the first In site, In is bonded to twelve equivalent Co atoms to form face-sharing InCo12 cuboctahedra. In the second In site, In is bonded to sixteen Co atoms to form distorted InCo16 tetrahedra that share edges with six equivalent InCo16 tetrahedra and faces with four equivalent InCo12 cuboctahedra. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2H24(IN3)3 by Materials Project

Cr2(N3H8)3(I)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Cr2(N3H8)3 clusters. In each Cr2(N3H8)3 cluster, Cr3+ is bonded to six N3- atoms to form face-sharing CrN6 octahedra. There are three shorter (2.05 Å) and three longer (2.13 Å) Cr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Cr3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H24PtC12(IN3)2 by Materials Project

PtI2(PH12(C2N)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5-triaza-7-phosphaadamantane molecules and two platinum(ii) iodide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(IN3)2 by Materials Project

Ca(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.71 Å. N is bonded in a 4-coordinate geometry to four equivalent N and four equivalent I1- atoms. All N–N bond lengths are 1.71 Å. All N–I bond lengths are 3.17 Å. I1- is bonded in a 12-coordinate geometry to four equivalent Ca2+ and twelve equivalent N atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru(IN3)2 by Materials Project

Ru(N3I)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru4+ is bonded to six equivalent N+0.33- atoms to form RuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Ru–N bond lengths are 1.96 Å. N+0.33- is bonded in a single-bond geometry to one Ru4+ and four equivalent I1- atoms. All N–I bond lengths are 2.74 Å. I1- is bonded to twelve equivalent N+0.33- atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent RuN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(IN3)2 by Materials Project

CuI2N6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent N atoms to form CuN6 octahedra that share faces with eight equivalent IN12 cuboctahedra. All Cu–N bond lengths are 1.86 Å. N is bonded in a single-bond geometry to one Cu2+ and four equivalent I1- atoms. All N–I bond lengths are 2.66 Å. I1- is bonded to twelve equivalent N atoms to form IN12 cuboctahedra that share corners with twelve equivalent IN12 cuboctahedra, faces with six equivalent IN12 cuboctahedra, and faces with four equivalent CuN6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgIn2O4 by Materials Project

MgIn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five InO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four InO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. There are thirteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of In–O bond distances ranging from 2.07–2.11 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent InO4 tetrahedra, edges with two MgO6 octahedra, and edges with four InO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.23 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five InO4 tetrahedra, edges with three MgO6 octahedra, and edges with three InO6 octahedra. There are a spread of In–O bond distances ranging from 2.17–2.21 Å. In the fourth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–O bond distances ranging from 2.10–2.12 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the sixth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the seventh In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are two shorter (2.10 Å) and two longer (2.11 Å) In–O bond lengths. In the eighth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are two shorter (2.09 Å) and two longer (2.10 Å) In–O bond lengths. In the ninth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the tenth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six InO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four MgO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.20 Å. In the eleventh In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–O bond distances ranging from 2.10–2.12 Å. In the twelfth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four InO4 tetrahedra, edges with three MgO6 octahedra, and edges with three InO6 octahedra. There are a spread of In–O bond distances ranging from 2.18–2.22 Å. In the thirteenth In3+ site, In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with six MgO6 octahedra and corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.10 Å) and one longer (2.11 Å) In–O bond lengths. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three In3+ atoms to form distorted edge-sharing OMgIn3 trigonal pyramids. In the third O2- site, O2- is bonded to four In3+ atoms to form distorted edge-sharing OIn4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent In3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. The O–In bond length is 2.10 Å. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. The O–In bond length is 2.10 Å. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. The O–In bond length is 2.11 Å. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Sn2S7)3 by Materials Project

In10(Sn2S7)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.82 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.55–2.83 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.81 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.56–2.82 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.54–2.88 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.60–2.75 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share a cornercorner with one InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–S bond distances ranging from 2.62–2.74 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of In–S bond distances ranging from 2.60–2.71 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of In–S bond distances ranging from 2.49–3.16 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of In–S bond distances ranging from 2.49–3.13 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 2–62°. There are a spread of In–S bond distances ranging from 2.62–2.72 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS5 square pyramids, edges with six InS6 octahedra, and an edgeedge with one SnS5 square pyramid. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.55–2.95 Å. In the fifteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, edges with seven InS6 octahedra, and edges with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.54–2.89 Å. In the sixteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of In–S bond distances ranging from 2.64–2.76 Å. In the seventeenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with two equivalent SnS7 pentagonal bipyramids, edges with six InS6 octahedra, and an edgeedge with one SnS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of In–S bond distances ranging from 2.60–2.77 Å. In the eighteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.66–2.70 Å. In the nineteenth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of In–S bond distances ranging from 2.60–2.76 Å. In the twentieth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS6 octahedra, corners with two equivalent SnS5 square pyramids, and edges with seven InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of In–S bond distances ranging from 2.58–2.80 Å. There are twelve inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Sn–S bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.89 Å. In the third Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sn–S bond lengths. In the fourth Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–2.99 Å. In the fifth Sn2+ site, Sn2+ is bonded to five S2- atoms to form distorted SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–72°. There are a spread of Sn–S bond distances ranging from 2.76–3.06 Å. In the sixth Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with four InS6 octahedra, edges with three InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–72°. There are a spread of Sn–S bond distances ranging from 2.74–3.04 Å. In the seventh Sn2+ site, Sn2+ is bonded to five S2- atoms to form SnS5 square pyramids that share corners with two equivalent InS6 octahedra, edges with five InS6 octahedra, and edges with two equivalent SnS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sn–S bond distances ranging from 2.79–2.93 Å. In the eighth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.71–3.02 Å. In the ninth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.72–3.02 Å. In the tenth Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.73–3.18 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–3.10 Å. In the twelfth Sn2+ site, Sn2+ is bonded to seven S2- atoms to form distorted SnS7 pentagonal bipyramids that share corners with eight InS6 octahedra, edges with four InS6 octahedra, and faces with two equivalent SnS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–71°. There are a spread of Sn–S bond distances ranging from 2.81–3.16 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the second S2- site, S2- is bonded to six In3+ atoms to form SIn6 octahedra that share edges with two equivalent SIn6 octahedra and edges with two equivalent SIn3Sn2 square pyramids. In the third S2- site, S2- is bonded to four Sn2+ atoms to form distorted SSn4 trigonal pyramids that share a cornercorner with one SInSn3 tetrahedra, a cornercorner with one SIn3Sn2 trigonal bipyramid, and corners with two equivalent SSn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the seventh S2- site, S2- is bonded to three In3+ and two equivalent Sn2+ atoms to form distorted edge-sharing SIn3Sn2 square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the ninth S2- site, S2- is bonded in a distorted see-saw-like geometry to four Sn2+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the thirteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to one In3+ and four Sn2+ atoms. In the seventeenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, a cornercorner with one SSn4 trigonal pyramid, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth S2- site, S2- is bonded to one In3+ and three Sn2+ atoms to form distorted SInSn3 tetrahedra that share a cornercorner with one SIn6 octahedra, corners with four SIn3Sn2 square pyramids, corners with two equivalent SInSn3 tetrahedra, and an edgeedge with one SIn3Sn2 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the nineteenth S2- site, S2- is bonded in a 4-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In14Sn5S26 by Materials Project

In14Sn5S26 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of In–S bond distances ranging from 2.50–2.96 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of In–S bond distances ranging from 2.52–2.82 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 9–63°. There are a spread of In–S bond distances ranging from 2.58–3.03 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of In–S bond distances ranging from 2.60–2.74 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of In–S bond distances ranging from 2.58–2.76 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of In–S bond distances ranging from 2.63–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of In–S bond distances ranging from 2.53–2.81 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of In–S bond distances ranging from 2.51–3.00 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–S bond distances ranging from 2.50–2.89 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of In–S bond distances ranging from 2.55–2.83 Å. In the eleventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of In–S bond distances ranging from 2.54–2.76 Å. In the twelfth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–S bond distances ranging from 2.56–2.73 Å. In the thirteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of In–S bond distances ranging from 2.61–2.76 Å. In the fourteenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–S bond distances ranging from 2.56–2.76 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–3.05 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.85–3.12 Å. In the third Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.70–3.19 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.82–2.98 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to eight S2- atoms. There are a spread of Sn–S bond distances ranging from 2.91–3.29 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the third S2- site, S2- is bonded to five In3+ and one Sn2+ atom to form distorted edge-sharing SIn5Sn square pyramids. In the fourth S2- site, S2- is bonded to five In3+ atoms to form edge-sharing SIn5 square pyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the seventh S2- site, S2- is bonded to three In3+ and one Sn2+ atom to form SIn3Sn trigonal pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SIn3Sn trigonal pyramids, an edgeedge with one SIn5 square pyramid, and edges with two equivalent SInSn4 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two Sn2+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the fifteenth S2- site, S2- is bonded to five In3+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SInSn4 trigonal bipyramids, corners with two equivalent SIn3Sn trigonal pyramids, edges with three SIn5 square pyramids, and an edgeedge with one SIn3Sn trigonal pyramid. In the sixteenth S2- site, S2- is bonded to five In3+ atoms to form SIn5 square pyramids that share corners with two equivalent SIn5 square pyramids, corners with two equivalent SInSn4 trigonal bipyramids, and edges with three SIn5 square pyramids. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the nineteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the twenty-first S2- site, S2- is bonded to one In3+ and four Sn2+ atoms to form distorted SInSn4 trigonal bipyramids that share corners with two equivalent SIn5 square pyramids, edges with two equivalent SInSn4 trigonal bipyramids, and edges with two equivalent SIn3Sn trigonal pyramids. In the twenty-second S2- site, S2- is bonded to one In3+ and four Sn2+ atoms to form distorted SInSn4 trigonal bipyramids that share corners with two equivalent SIn5 square pyramids and edges with two equivalent SInSn4 trigonal bipyramids. In the twenty-third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Sn2+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and two Sn2+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to three In3+ and one Sn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4In6O13 by Materials Project

Ba4In6O13 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 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.10 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 2.68–3.09 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 2.82–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.10 Å. In the sixth 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 2.68–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.10 Å. In the eighth 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 2.67–3.10 Å. There are twelve inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the second In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.36 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the fifth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. In the sixth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.38 Å. In the seventh In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.36 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with six InO5 trigonal bipyramids, and an edgeedge with one InO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of In–O bond distances ranging from 2.09–2.37 Å. In the ninth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.37 Å. In the tenth In3+ site, In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share a cornercorner with one InO6 octahedra, corners with four InO5 trigonal bipyramids, and edges with three InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of In–O bond distances ranging from 2.07–2.35 Å. In the eleventh In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of In–O bond distances ranging from 2.10–2.51 Å. In the twelfth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four InO6 octahedra and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of In–O bond distances ranging from 2.10–2.50 Å. There are twenty-six 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 OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. 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 one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–70°. In the fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the sixth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four In3+ atoms to form distorted OIn4 trigonal pyramids that share corners with four OBaIn3 tetrahedra, edges with two OBaIn3 tetrahedra, and edges with two equivalent OIn4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 27–66°. In the eleventh O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixteenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twentieth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two In3+ atoms. In the twenty-third O2- site, O2- is bonded to four Ba2+ and two In3+ atoms to form distorted OBa4In2 octahedra that share corners with two OBa4In2 octahedra, corners with four OBaIn3 tetrahedra, edges with two OBa4In2 octahedra, and faces with four OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twenty-fourth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with seven OBaIn3 tetrahedra, and an edgeedge with one OBaIn3 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. In the twenty-fifth O2- site, O2- is bonded to one Ba2+ and three In3+ atoms to form distorted OBaIn3 tetrahedra that share corners with four OBa4In2 octahedra, corners with five OBaIn3 tetrahedra, corners with two equivalent OIn4 trigonal pyramids, and an edgeedge with one OIn4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–71°. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In11(SbO8)3 by Materials Project

In11(SbO8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.63 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.74 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.71 Å. In the fourth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the fifth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.63 Å. In the sixth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.72 Å. In the seventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.64 Å. In the eighth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.70 Å. In the ninth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.09–2.62 Å. In the tenth In3+ site, In3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.27 Å. In the eleventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.10–2.65 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the third Sb5+ site, Sb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the eighth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three In3+ and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OIn3Sb tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded to three In3+ and one Sb5+ atom to form a mixture of edge and corner-sharing OIn3Sb tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4(SnO4)3 by Materials Project

In4Sn3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.60 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.70 Å. In the third In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.67 Å. In the fourth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.69 Å. In the fifth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.67 Å. In the sixth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.69 Å. In the seventh In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.61 Å. In the eighth In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.74 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.60 Å. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the third Sn4+ site, Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.05–2.25 Å. In the fifth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.29 Å. In the sixth Sn4+ site, Sn4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three In3+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OIn3Sn tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with four OIn2Sn2 tetrahedra, corners with two equivalent OIn2Sn2 trigonal pyramids, and edges with three OIn3Sn tetrahedra. In the eighth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OIn2Sn2 tetrahedra. In the ninth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form distorted OIn2Sn2 tetrahedra that share corners with six OIn3Sn tetrahedra and edges with three OIn2Sn2 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the eleventh O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with six OIn3Sn tetrahedra, edges with two OIn3Sn tetrahedra, and an edgeedge with one OIn2Sn2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with five OIn3Sn tetrahedra, a cornercorner with one OIn2Sn2 trigonal pyramid, and edges with three OIn3Sn tetrahedra. In the thirteenth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with four OIn3Sn tetrahedra, corners with two equivalent OIn2Sn2 trigonal pyramids, and edges with three OIn3Sn tetrahedra. In the fourteenth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form distorted OIn3Sn tetrahedra that share corners with six OIn3Sn tetrahedra and edges with three OIn2Sn2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Sn4+ atoms. In the sixteenth O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form OIn3Sn tetrahedra that share corners with six OIn3Sn tetrahedra, edges with two OIn3Sn tetrahedra, and an edgeedge with one OIn2Sn2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OIn2Sn2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two In3+ and two Sn4+ atoms to form distorted OIn2Sn2 tetrahedra that share corners with six OIn2Sn2 tetrahedra and edges with three OIn3Sn tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the twenty-first O2- site, O2- is bonded to three In3+ and one Sn4+ atom to form OIn3Sn tetrahedra that share corners with five OIn3Sn tetrahedra, a cornercorner with one OIn2Sn2 trigonal pyramid, edges with two OIn3Sn tetrahedra, and an edgeedge with one OIn2Sn2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and two Sn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two In3+ and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.55–2.91 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.55–2.90 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.62–2.83 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of In–S bond distances ranging from 2.61–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.72 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of In–S bond distances ranging from 2.62–2.84 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of In–S bond distances ranging from 2.58–2.83 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.46 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.58 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.40 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.39 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifteenth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.53–2.94 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.53–2.92 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.86 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.56–2.80 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.81 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.86 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.45 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.53 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.38 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.41 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifteenth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr9In7S24 by Materials Project

Cr9In7S24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.51 Å. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the fifth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with five InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the sixth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the seventh Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the eighth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.50 Å. In the ninth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four InS4 tetrahedra, edges with two InS6 octahedra, and edges with four CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.51 Å. There are seven inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four InS6 octahedra and corners with eight CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.73 Å. In the sixth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share a cornercorner with one InS6 octahedra and corners with eleven CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS4 tetrahedra and edges with six CrS6 octahedra. There are a spread of In–S bond distances ranging from 2.56–2.68 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one In3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the seventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted corner-sharing SCr3In trigonal pyramids. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two In3+ atoms. In the tenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr3In tetrahedra. In the eleventh S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr2In2 trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, corners with two equivalent SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one In3+ atom. In the fifteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the seventeenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, edges with two SCr2In2 tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the eighteenth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the nineteenth S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In trigonal pyramids that share corners with eight SCr3In tetrahedra and corners with two SCr2In2 trigonal pyramids. In the twentieth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, edges with two SCr3In tetrahedra, and an edgeedge with one SCr2In2 trigonal pyramid. In the twenty-first S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form a mixture of distorted corner and edge-sharing SCr2In2 trigonal pyramids. In the twenty-second S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra. In the twenty-third S2- site, S2- is bonded to three Cr3+ and one In3+ atom to form distorted SCr3In tetrahedra that share corners with two SCr3In tetrahedra, corners with three SCr3In trigonal pyramids, and edges with three SCr2In2 tetrahedra. In the twenty-fourth S2- site, S2- is bonded to two Cr3+ and two In3+ atoms to form distorted SCr2In2 tetrahedra that share corners with three SCr2In2 tetrahedra, a cornercorner with one SCr3In trigonal pyramid, and edges with three SCr2In2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three ZnO4 tetrahedra, corners with four InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.64 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.47 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.04 Å. In the twelfth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.04–2.32 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six InO6 octahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) In–O bond lengths. In the fifth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.06–2.33 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the seventh In3+ site, In3+ is bonded to four O2- atoms to form distorted InO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of In–O bond distances ranging from 2.08–2.12 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.04–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the second O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form distorted OZn3In tetrahedra that share corners with six OZn3In tetrahedra and corners with four OZn2In2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zn2+ and one In3+ atom. In the tenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with six OZn3In tetrahedra, corners with four OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with four OZn3In tetrahedra, an edgeedge with one OZn2In2 tetrahedra, and edges with two OZn2In2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the eighteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and corners with two OZn2In2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid.

36 MATERIALS SCIENCE↗