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DOE OSTI2020

Materials Data on InAu(I4N)2 by Materials Project

AuI4InI4N2 is Modderite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four AuI4 clusters, and four InI4 clusters. In each AuI4 cluster, Au3+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each InI4 cluster, In3+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of In–I bond distances ranging from 2.71–2.83 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one In3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRb2InF6 by Materials Project

Rb2KInF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.27 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of K–F bond distances ranging from 2.61–2.63 Å. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. All In–F bond lengths are 2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one In3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one In3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YbInSe5 by Materials Project

Ba2YbInSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.63 Å. Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share edges with two equivalent YbSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Yb–Se bond distances ranging from 2.89–3.05 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent YbSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.56–2.70 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one Yb3+ atom to form SeBa4Yb square pyramids that share corners with two equivalent SeBa3Yb2In octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Yb2 trigonal bipyramids, edges with three equivalent SeBa3Yb2In octahedra, edges with four SeBa4Yb square pyramids, and edges with three equivalent SeBa3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 29°. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Yb3+ atoms to form distorted SeBa3Yb2 trigonal bipyramids that share corners with two equivalent SeBa3Yb2In octahedra, corners with six SeBa4Yb square pyramids, edges with three equivalent SeBa3Yb2In octahedra, edges with four SeBa4Yb square pyramids, and edges with two equivalent SeBa3Yb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Se2- site, Se2- is bonded to three Ba2+, two equivalent Yb3+, and one In3+ atom to form distorted SeBa3Yb2In octahedra that share corners with six SeBa4Yb square pyramids, corners with two equivalent SeBa3Yb2 trigonal bipyramids, edges with two equivalent SeBa3Yb2In octahedra, edges with three equivalent SeBa4Yb square pyramids, edges with three equivalent SeBa3Yb2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3Yb2In octahedra, corners with four equivalent SeBa4Yb square pyramids, corners with four equivalent SeBa3Yb2 trigonal bipyramids, edges with four SeBa4Yb square pyramids, an edgeedge with one SeBa3Yb2 trigonal bipyramid, and a faceface with one SeBa3Yb2In octahedra. The corner-sharing octahedra tilt angles range from 41–65°. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ba2+, one Yb3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb6InP3S14 by Materials Project

Rb6InP3S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.58–4.04 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.27–3.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.71- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.69 Å. In3+ is bonded to six S+1.71- atoms to form InS6 octahedra that share corners with two equivalent PS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.64–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share an edgeedge with one InS6 octahedra. There are two shorter (2.03 Å) and two longer (2.09 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S+1.71- atoms to form PS4 tetrahedra that share a cornercorner with one InS6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. There are seven inequivalent S+1.71- sites. In the first S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to five Rb1+ and one P5+ atom. In the second S+1.71- site, S+1.71- is bonded in a 6-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the third S+1.71- site, S+1.71- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one In3+, and one S+1.71- atom. The S–S bond length is 2.06 Å. In the fourth S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to three Rb1+, one P5+, and one S+1.71- atom. In the fifth S+1.71- site, S+1.71- is bonded in a 2-coordinate geometry to four Rb1+, one In3+, and one P5+ atom. In the sixth S+1.71- site, S+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh S+1.71- site, S+1.71- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InC4Br7N4 by Materials Project

InBr6C4N4Br crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four C4N4Br clusters and four InBr6 clusters. In each C4N4Br cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.32 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.40 Å. Br1- is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. In each InBr6 cluster, In3+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSbSe3 by Materials Project

InSbSe3 is Krennerite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two InSbSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.98 Å. Sb3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.66–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent In3+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeIn2Sb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3InBr6 by Materials Project

Li3InBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent InBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–Br bond distances ranging from 2.71–2.89 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent InBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent InBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–Br bond distances ranging from 2.73–2.95 Å. In3+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–Br bond distances ranging from 2.70–2.75 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In(IO3)6 by Materials Project

K3In(O3I)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.18 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.17–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.90 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.72 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ErInTe5 by Materials Project

Ba2ErInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.53–4.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.50–3.96 Å. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share edges with two equivalent ErTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Er–Te bond distances ranging from 2.98–3.28 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent ErTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.76–2.90 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Er3+ atom to form TeBa4Er square pyramids that share corners with two equivalent TeBa3Er2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with three equivalent TeBa3Er2In octahedra, edges with four TeBa4Er square pyramids, and edges with three equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Er3+ atoms to form distorted TeBa3Er2 trigonal bipyramids that share corners with two equivalent TeBa3Er2In octahedra, corners with six TeBa4Er square pyramids, edges with three equivalent TeBa3Er2In octahedra, edges with four TeBa4Er square pyramids, and edges with two equivalent TeBa3Er2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Er3+, and one In3+ atom to form distorted TeBa3Er2In octahedra that share corners with six TeBa4Er square pyramids, corners with two equivalent TeBa3Er2 trigonal bipyramids, edges with two equivalent TeBa3Er2In octahedra, edges with three equivalent TeBa4Er square pyramids, edges with three equivalent TeBa3Er2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Er2In octahedra, corners with four equivalent TeBa4Er square pyramids, corners with four equivalent TeBa3Er2 trigonal bipyramids, edges with four TeBa4Er square pyramids, an edgeedge with one TeBa3Er2 trigonal bipyramid, and a faceface with one TeBa3Er2In octahedra. The corner-sharing octahedra tilt angles range from 40–65°. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ba2+, one Er3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2TaInO6 by Materials Project

Ca2TaInO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ta–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are two shorter (2.18 Å) and four longer (2.19 Å) In–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one In3+ atom to form distorted corner-sharing OCa2TaIn tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ta5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3InO9 by Materials Project

Ta3InO9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.94–2.28 Å. In3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.25–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ta5+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5In(MoO4)4 by Materials Project

Rb5In(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.29 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.54 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to six O2- atoms. There are four shorter (2.97 Å) and two longer (3.03 Å) Rb–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one InO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.18–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Mo6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Mo6+, and one In3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Mo6+, and one In3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2AgTe3Br by Materials Project

AgIn2Te3Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with four equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent InTe5Br octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.80 Å) and four longer (3.04 Å) Ag–Te bond lengths. In3+ is bonded to five Te2- and one Br1- atom to form distorted InTe5Br octahedra that share corners with six equivalent InTe5Br octahedra, edges with four equivalent AgTe6 octahedra, and edges with four equivalent InTe5Br octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (3.05 Å) and one longer (3.09 Å) In–Te bond lengths. The In–Br bond length is 2.76 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Ag1+ and four equivalent In3+ atoms to form TeIn4Ag square pyramids that share corners with five equivalent TeIn4Ag square pyramids, edges with four equivalent TeIn2Ag4 octahedra, and edges with four equivalent TeIn4Ag square pyramids. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent In3+ atoms to form TeIn2Ag4 octahedra that share corners with four equivalent TeIn2Ag4 octahedra, edges with four equivalent TeIn2Ag4 octahedra, and edges with eight equivalent TeIn4Ag square pyramids. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a linear geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3In(IO3)6 by Materials Project

K3In(O3I)6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.74 Å) and four longer (3.18 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.75 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.71 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one In3+, and one I5+ atom. The O–I bond length is 1.88 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.76 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.73 Å) O–I bond lengths. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ScIn(SiO3)4 by Materials Project

Na2ScIn(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.24 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one InO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent InO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sc3+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn2GeAs4 by Materials Project

ZnIn2GeAs4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn2+ is bonded to six As3- atoms to form ZnAs6 octahedra that share corners with two equivalent GeAs6 octahedra, corners with four equivalent ZnAs6 octahedra, edges with four equivalent GeAs6 octahedra, and edges with eight equivalent InAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (2.80 Å) Zn–As bond lengths. In3+ is bonded to six As3- atoms to form InAs6 octahedra that share corners with six equivalent InAs6 octahedra, edges with four equivalent ZnAs6 octahedra, edges with four equivalent InAs6 octahedra, and edges with four equivalent GeAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 2.79 Å. Ge4+ is bonded to six As3- atoms to form GeAs6 octahedra that share corners with two equivalent ZnAs6 octahedra, corners with four equivalent GeAs6 octahedra, edges with four equivalent ZnAs6 octahedra, and edges with eight equivalent InAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.79 Å) Ge–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Zn2+, two equivalent In3+, and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing AsZn2In2Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to one Zn2+, four equivalent In3+, and one Ge4+ atom to form AsZnIn4Ge octahedra that share corners with six equivalent AsZnIn4Ge octahedra and edges with twelve AsZn2In2Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to two equivalent Zn2+, two equivalent In3+, and two equivalent Ge4+ atoms to form AsZn2In2Ge2 octahedra that share corners with six AsZn2In2Ge2 octahedra and edges with twelve AsZnIn4Ge octahedra. The corner-sharing octahedral tilt angles are 0°. Both As–Zn bond lengths are 2.79 Å. Both As–Ge bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2YInTe5 by Materials Project

Ba2YInTe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–4.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.91 Å. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share edges with two equivalent YTe6 octahedra and edges with two equivalent InTe4 tetrahedra. There are a spread of Y–Te bond distances ranging from 2.99–3.24 Å. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and edges with two equivalent YTe6 octahedra. There are one shorter (2.78 Å) and three longer (2.90 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Y3+ atom to form TeBa4Y square pyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4In square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with three equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second Te2- site, Te2- is bonded to three Ba2+ and two equivalent Y3+ atoms to form distorted TeBa3Y2 trigonal bipyramids that share corners with two equivalent TeBa3Y2In octahedra, corners with six TeBa4Y square pyramids, edges with three equivalent TeBa3Y2In octahedra, edges with four TeBa4Y square pyramids, and edges with two equivalent TeBa3Y2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the third Te2- site, Te2- is bonded to three Ba2+, two equivalent Y3+, and one In3+ atom to form distorted TeBa3Y2In octahedra that share corners with six TeBa4Y square pyramids, corners with two equivalent TeBa3Y2 trigonal bipyramids, edges with two equivalent TeBa3Y2In octahedra, edges with three equivalent TeBa4Y square pyramids, edges with three equivalent TeBa3Y2 trigonal bipyramids, and a faceface with one TeBa4In square pyramid. In the fourth Te2- site, Te2- is bonded to four Ba2+ and one In3+ atom to form distorted TeBa4In square pyramids that share corners with four equivalent TeBa3Y2In octahedra, corners with four equivalent TeBa4Y square pyramids, corners with four equivalent TeBa3Y2 trigonal bipyramids, edges with four TeBa4Y square pyramids, an edgeedge with one TeBa3Y2 trigonal bipyramid, and a faceface with one TeBa3Y2In octahedra. The corner-sharing octahedra tilt angles range from 42–62°. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Ba2+, one Y3+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn(IO3)4 by Materials Project

NaIn(IO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaIn(IO3)4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with two equivalent InO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗