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Materials Data on Rb2InGe4As7 by Materials Project

Rb2InGe4As7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As3- atoms. There are a spread of Rb–As bond distances ranging from 3.77–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Rb–As bond distances ranging from 3.58–3.94 Å. In3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) In–As bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.50–2.55 Å. In the second Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.48–2.55 Å. In the third Ge4+ site, Ge4+ is bonded in a bent 120 degrees geometry to two equivalent As3- atoms. Both Ge–As bond lengths are 2.49 Å. In the fourth Ge4+ site, Ge4+ is bonded to four As3- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.47–2.58 Å. There are seven inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ge4+ atoms. In the second As3- site, As3- is bonded to two equivalent Rb1+, one In3+, and two equivalent Ge4+ atoms to form distorted edge-sharing AsRb2InGe2 square pyramids. In the third As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two equivalent In3+, and one Ge4+ atom. In the fourth As3- site, As3- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Ge4+ atoms. In the fifth As3- site, As3- is bonded in a 3-coordinate geometry to three Rb1+ and three Ge4+ atoms. In the sixth As3- site, As3- is bonded in a 1-coordinate geometry to three Rb1+, one Ge4+, and two equivalent As3- atoms. Both As–As bond lengths are 2.51 Å. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to three Rb1+, one Ge4+, and two equivalent As3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnInGaS4 by Materials Project

MnGaInS4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnGaInS4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent MnS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.36 Å) and one longer (2.51 Å) Mn–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent GaS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.48 Å) and three longer (2.51 Å) In–S bond lengths. Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent GaS6 octahedra. There are three shorter (2.53 Å) and three longer (2.64 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the third S2- site, S2- is bonded to one In3+ and three equivalent Ga3+ atoms to form distorted SInGa3 trigonal pyramids that share corners with three equivalent SMnGa3 tetrahedra, corners with six equivalent SInGa3 trigonal pyramids, and edges with three equivalent SMnGa3 tetrahedra. In the fourth S2- site, S2- is bonded to one Mn2+ and three equivalent Ga3+ atoms to form SMnGa3 tetrahedra that share corners with six equivalent SMnGa3 tetrahedra, corners with three equivalent SInGa3 trigonal pyramids, and edges with three equivalent SInGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3In2WO9 by Materials Project

Ba3WIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six equivalent InO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent WO6 octahedra, and faces with five equivalent InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.10 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All W–O bond lengths are 1.96 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent WO6 octahedra, corners with three equivalent InO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.11 Å) and three longer (2.26 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted face and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
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Materials Data on InAgO2 by Materials Project

AgInO2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.19 Å) and three longer (2.62 Å) Ag–O bond lengths. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are three shorter (2.18 Å) and three longer (2.26 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent In3+ atoms to form distorted corner-sharing OIn3Ag tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyInO3 by Materials Project

DyInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.62 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of In–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent In3+ atoms to form distorted corner-sharing ODy2In2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Eu3(InP2)2 by Materials Project

Eu3In2P4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with seven EuP6 octahedra, corners with six equivalent InP4 tetrahedra, edges with six equivalent EuP6 octahedra, edges with three equivalent InP4 tetrahedra, and a faceface with one EuP6 octahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are a spread of Eu–P bond distances ranging from 2.99–3.50 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form EuP6 octahedra that share corners with ten equivalent EuP6 octahedra, corners with four equivalent InP4 tetrahedra, edges with two equivalent EuP6 octahedra, edges with four equivalent InP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are four shorter (2.94 Å) and two longer (3.13 Å) Eu–P bond lengths. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with eight EuP6 octahedra, corners with two equivalent InP4 tetrahedra, edges with five EuP6 octahedra, and an edgeedge with one InP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–68°. There are a spread of In–P bond distances ranging from 2.59–2.66 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to five Eu2+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded to four Eu2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing PEu4In2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on BaSr2ScInO6 by Materials Project

BaSr2ScInO6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are one shorter (2.52 Å) and eight longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.68 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.98 Å. Sc3+ is bonded to five O2- atoms to form corner-sharing ScO5 square pyramids. There are one shorter (2.00 Å) and four longer (2.12 Å) Sc–O bond lengths. In3+ is bonded to five O2- atoms to form corner-sharing InO5 square pyramids. There are one shorter (2.08 Å) and four longer (2.11 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Sr2+, and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OBa4SrSc octahedra. The corner-sharing octahedral tilt angles are 12°. In the fourth O2- site, O2- is bonded to one Ba2+, four equivalent Sr2+, and one In3+ atom to form distorted OBaSr4In octahedra that share corners with four equivalent OBaSr4In octahedra and edges with eight OBa4SrSc octahedra. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
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Materials Data on InGaAs2 by Materials Project

InGaAs2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with six equivalent InAs4 tetrahedra and corners with six equivalent GaAs4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.68 Å) In–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with six equivalent InAs4 tetrahedra and corners with six equivalent GaAs4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.56 Å) Ga–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing AsIn3Ga tetrahedra. In the second As3- site, As3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing AsInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on InAgS2 by Materials Project

AgInS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.45 Å) and three longer (2.73 Å) Ag–S bond lengths. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.74 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn(GeO3)2 by Materials Project

NaIn(GeO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.94 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.26 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent In3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CrInCoS4 by Materials Project

CoInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Cr–S bond lengths. Co2+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.60 Å) and two longer (2.62 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Co2+, and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Co2+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2InSbO7 by Materials Project

Gd2InSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.68 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.59 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.16 Å) and four longer (2.20 Å) In–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–54°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent In3+ atoms to form OGd2In2 tetrahedra that share corners with six OGd2In2 tetrahedra and an edgeedge with one OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one In3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on In2Ge2O7 by Materials Project

In2Ge2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. In3+ is bonded to eight O2- atoms to form distorted InO8 hexagonal bipyramids that share edges with six equivalent InO8 hexagonal bipyramids and edges with six equivalent GeO6 octahedra. There are two shorter (2.14 Å) and six longer (2.43 Å) In–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and edges with six equivalent InO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ge–O bond lengths are 1.91 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent In3+ atoms to form corner-sharing OIn4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InGa3N4 by Materials Project

InGa3N4 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with six equivalent InN4 tetrahedra and corners with six GaN4 tetrahedra. There are three shorter (2.10 Å) and one longer (2.20 Å) In–N bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three equivalent InN4 tetrahedra and corners with nine GaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (2.01 Å) Ga–N bond length. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three equivalent InN4 tetrahedra and corners with nine GaN4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.01 Å) Ga–N bond length. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form corner-sharing GaN4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.01 Å) Ga–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra. In the second N3- site, N3- is bonded to four Ga3+ atoms to form corner-sharing NGa4 tetrahedra. In the third N3- site, N3- is bonded to four Ga3+ atoms to form corner-sharing NGa4 tetrahedra. In the fourth N3- site, N3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing NInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on In2Hg5Te8 by Materials Project

Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent HgTe4 tetrahedra. All Hg–Te bond lengths are 2.88 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with six HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.96 Å) Hg–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with ten HgTe4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.89 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one In3+ atom. In the second Te2- site, Te2- is bonded to three Hg2+ and one In3+ atom to form corner-sharing TeInHg3 tetrahedra.

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Materials Data on Cr2InS4 by Materials Project

Cr2InS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are two shorter (2.36 Å) and two longer (2.40 Å) Cr–S bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Cr–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CrS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.50+ and one In3+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Cr+2.50+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on InS3(NO4)3 by Materials Project

(In(SO4)3)2(N2)3 crystallizes in the trigonal R3c space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three In(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each In(SO4)3 ribbon, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.15 Å) and three longer (2.17 Å) In–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.

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Materials Data on Eu(InSe2)2 by Materials Project

Eu(InSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.30 Å) and four longer (3.39 Å) Eu–Se bond lengths. In3+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Eu2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeEu2In2 trigonal pyramids.

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