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DOE OSTI2020

Materials Data on InGaP2 by Materials Project

InGaP2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with six equivalent InP4 tetrahedra and corners with six equivalent GaP4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.58 Å) In–P bond lengths. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with six equivalent InP4 tetrahedra and corners with six equivalent GaP4 tetrahedra. There are one shorter (2.38 Å) and three longer (2.45 Å) Ga–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing PIn3Ga tetrahedra. In the second P3- site, P3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing PInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3In2MoO9 by Materials Project

Ba3MoIn2O9 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 MoO6 octahedra, and faces with six equivalent InO6 octahedra. There are six shorter (2.98 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 MoO6 octahedra, and faces with five equivalent InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.07 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–O bond lengths are 1.96 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent MoO6 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 (2.10 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 Mo6+, 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↗
DOE OSTI2020

Materials Data on InCuS2 by Materials Project

CuInS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.37 Å) Cu–S bond lengths. In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.57 Å) and three longer (2.88 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent In3+ atoms to form distorted corner-sharing SIn3Cu tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cu1+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TmInO3 by Materials Project

TmInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.54 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OTm2In2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OTm2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaCoS4 by Materials Project

CoGaInS4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one CoGaInS4 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six S2- atoms to form distorted CoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, corners with three equivalent InS4 trigonal pyramids, and edges with six equivalent CoS6 octahedra. There are a spread of Co–S bond distances ranging from 2.37–2.40 Å. In3+ is bonded to four S2- atoms to form distorted InS4 trigonal pyramids that share corners with three equivalent CoS6 octahedra and corners with six equivalent InS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.48 Å) and three longer (2.49 Å) In–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to three equivalent Co2+ and one Ga3+ atom to form SGaCo3 tetrahedra that share corners with nine SGaCo3 tetrahedra and edges with three equivalent SInCo3 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Co2+ and one In3+ atom to form a mixture of edge and corner-sharing SInCo3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on InAg2BiSe4 by Materials Project

Ag2InBiSe4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with three equivalent InSe6 octahedra, corners with three equivalent BiSe6 octahedra, edges with three equivalent InSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Ag–Se bond distances ranging from 2.81–2.93 Å. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent InSe6 octahedra, edges with four equivalent BiSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All In–Se bond lengths are 2.85 Å. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with two equivalent BiSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with six equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.95 Å) and four longer (2.96 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+, two equivalent In3+, and one Bi3+ atom to form a mixture of edge and corner-sharing SeIn2Ag3Bi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+, one In3+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeInAg3Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4InAgTe8 by Materials Project

AgInAl4Te8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.82 Å) Ag–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with eight AlTe4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.88 Å) In–Te bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.71 Å) Al–Te bond lengths. In the second Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four equivalent AlTe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.73 Å) Al–Te bond lengths. In the third Al3+ site, Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with two equivalent AgTe4 tetrahedra, corners with two equivalent InTe4 tetrahedra, and corners with four AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.61–2.71 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the second Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Al3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to one In3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2NbInO7 by Materials Project

Nd2NbInO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.63 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–52°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.16 Å) and four longer (2.21 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent In3+ atoms to form ONd2In2 tetrahedra that share corners with six ONd2In2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Nb5+, and one In3+ atom. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InRhO3 by Materials Project

RhInO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh3+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Rh–O bond distances ranging from 2.01–2.59 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of In–O bond distances ranging from 2.15–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rh3+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Rh3+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3GaN4 by Materials Project

In3GaN4 is Enargite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with four equivalent GaN4 tetrahedra and corners with eight equivalent InN4 tetrahedra. There are one shorter (2.16 Å) and three longer (2.19 Å) In–N bond lengths. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with twelve equivalent InN4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.99 Å) Ga–N bond length. There are two 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 three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3InNiS7 by Materials Project

La3NiInS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.07 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.56 Å) Ni–S bond lengths. In3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.42 Å) and three longer (2.48 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and two equivalent Ni2+ atoms to form distorted SLa3Ni2 square pyramids that share corners with two equivalent SLa3Ni2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four equivalent SLa3Ni2 square pyramids, and faces with two equivalent SLa3Ni2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one In3+ atom. In the third S2- site, S2- is bonded to three equivalent La3+ and one In3+ atom to form corner-sharing SLa3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3InAu12 by Materials Project

Au12Cd3In is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Au+0.75- sites. In the first Au+0.75- site, Au+0.75- is bonded to two equivalent Cd2+ and two equivalent In3+ atoms to form a mixture of distorted corner and face-sharing AuCd2In2 cuboctahedra. Both Au–Cd bond lengths are 2.99 Å. Both Au–In bond lengths are 2.98 Å. In the second Au+0.75- site, Au+0.75- is bonded in a distorted see-saw-like geometry to four Cd2+ atoms. There are two shorter (2.98 Å) and two longer (2.99 Å) Au–Cd bond lengths. In the third Au+0.75- site, Au+0.75- is bonded in a distorted square co-planar geometry to three Cd2+ and one In3+ atom. All Au–Cd bond lengths are 2.98 Å. The Au–In bond length is 2.99 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra. In the second Cd2+ site, Cd2+ is bonded to twelve Au+0.75- atoms to form CdAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, faces with three equivalent InAu12 cuboctahedra, and faces with five CdAu12 cuboctahedra. In3+ is bonded to twelve Au+0.75- atoms to form InAu12 cuboctahedra that share corners with six equivalent CdAu12 cuboctahedra, corners with six equivalent InAu12 cuboctahedra, and faces with six equivalent CdAu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBi2S4Br by Materials Project

InBi2S4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS5Br2 pentagonal bipyramids, edges with two equivalent InS6 octahedra, and edges with six equivalent BiS5Br2 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.70 Å) In–S bond lengths. Bi3+ is bonded to five S2- and two equivalent Br1- atoms to form distorted BiS5Br2 pentagonal bipyramids that share corners with two equivalent InS6 octahedra, corners with two equivalent BiS5Br2 pentagonal bipyramids, edges with three equivalent InS6 octahedra, edges with three equivalent BiS5Br2 pentagonal bipyramids, and faces with two equivalent BiS5Br2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are three shorter (2.70 Å) and two longer (3.19 Å) Bi–S bond lengths. Both Bi–Br bond lengths are 3.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three equivalent Bi3+ atoms. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KRb2InF6 by Materials Project

Rb2KInF6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to eight F1- atoms. There are four shorter (3.05 Å) and four longer (3.28 Å) Rb–F bond lengths. 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 0–18°. There are two shorter (2.56 Å) and four longer (2.57 Å) K–F bond lengths. 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 0–18°. There are two shorter (2.10 Å) and four longer (2.11 Å) In–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one K1+, and one In3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInO3 by Materials Project

GdInO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.97 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of In–O bond distances ranging from 2.17–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent In3+ atoms to form distorted corner-sharing OGd2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgTe2 by Materials Project

AgInTe2 is Caswellsilverite-like structured and 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 six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.04 Å) Ag–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.00 Å) and four longer (3.04 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. 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 six equivalent TeIn2Ag4 octahedra and edges with twelve TeIn4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuSeS by Materials Project

CuInSSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra and corners with eight equivalent InSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.45 Å. Both Cu–S bond lengths are 2.32 Å. In3+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form InSe2S2 tetrahedra that share corners with four equivalent InSe2S2 tetrahedra and corners with eight equivalent CuSe2S2 tetrahedra. Both In–Se bond lengths are 2.63 Å. Both In–S bond lengths are 2.54 Å. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent SIn2Cu2 tetrahedra. S2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SIn2Cu2 tetrahedra that share corners with four equivalent SIn2Cu2 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBiSe3 by Materials Project

InBiSe3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three InBiSe3 sheets oriented in the (0, 0, 1) direction. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.71 Å) and three longer (2.99 Å) In–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent InSe6 octahedra, edges with three equivalent InSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.86 Å) and three longer (3.11 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent In3+ and three equivalent Bi3+ atoms to form edge-sharing SeIn3Bi3 octahedra.

36 MATERIALS SCIENCE↗