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At least 829 records · Page 46
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DOE OSTI2020

Materials Data on K2NaInAs2 by Materials Project

K2NaInAs2 is Matlockite-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.45–3.74 Å. Na1+ is bonded to four equivalent As3- atoms to form NaAs4 tetrahedra that share corners with four equivalent InAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent InAs4 tetrahedra. All Na–As bond lengths are 3.03 Å. In3+ is bonded to four equivalent As3- atoms to form InAs4 tetrahedra that share corners with four equivalent NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent InAs4 tetrahedra. All In–As bond lengths are 2.76 Å. As3- is bonded in a 9-coordinate geometry to five equivalent K1+, two equivalent Na1+, and two equivalent In3+ atoms.

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Materials Data on K2NaInP2 by Materials Project

K2NaInP2 is Matlockite-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent P3- atoms. There are a spread of K–P bond distances ranging from 3.37–3.69 Å. Na1+ is bonded to four equivalent P3- atoms to form NaP4 tetrahedra that share corners with four equivalent InP4 tetrahedra, edges with two equivalent NaP4 tetrahedra, and edges with two equivalent InP4 tetrahedra. All Na–P bond lengths are 2.94 Å. In3+ is bonded to four equivalent P3- atoms to form InP4 tetrahedra that share corners with four equivalent NaP4 tetrahedra, edges with two equivalent NaP4 tetrahedra, and edges with two equivalent InP4 tetrahedra. All In–P bond lengths are 2.66 Å. P3- is bonded in a 9-coordinate geometry to five equivalent K1+, two equivalent Na1+, and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3InSe12 by Materials Project

Nb3InSe12 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are four shorter (2.66 Å) and four longer (2.75 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Nb–Se bond distances ranging from 2.63–2.78 Å. In3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+1.50- atoms. All In–Se bond lengths are 2.93 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Nb5+ and one In3+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom.

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DOE OSTI2020

Materials Data on Zn(InS2)2 by Materials Project

ZnIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–S bond lengths are 2.41 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.64 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms.

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DOE OSTI2020

Materials Data on Mn(InS2)2 by Materials Project

MnIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mn–S bond lengths are 2.43 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.65 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInSe2 by Materials Project

TlInSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In3+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in a 2-coordinate geometry to four equivalent Tl1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInTe2 by Materials Project

RbInTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to eight equivalent Te2- atoms. All Rb–Te bond lengths are 3.85 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.87 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent In3+ atoms.

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Materials Data on InCuTe2 by Materials Project

CuInTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent InTe4 tetrahedra. All Cu–Te bond lengths are 2.60 Å. In3+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All In–Te bond lengths are 2.86 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing TeIn2Cu2 tetrahedra.

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Materials Data on In2O3 by Materials Project

In2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are three shorter (2.16 Å) and three longer (2.29 Å) In–O bond lengths. O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.

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Materials Data on Ba3InRu2O9 by Materials Project

Ba3InRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc 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 nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent InO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.95–3.01 Å. 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 equivalent BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, and faces with six equivalent RuO6 octahedra. All Ba–O bond lengths are 2.96 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent InO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.99 Å) and three longer (2.03 Å) Ru–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All In–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ru+4.50+, and one In3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms.

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Materials Data on In2HgS4 by Materials Project

HgIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Hg–S bond lengths are 2.60 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent HgS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.65 Å. S2- is bonded to one Hg2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SIn3Hg trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2S3 by Materials Project

In2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are three shorter (2.60 Å) and three longer (2.73 Å) In–S bond lengths. S2- is bonded to four equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaInSe2 by Materials Project

NaInSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–Se bond lengths are 3.05 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All In–Se bond lengths are 2.81 Å. Se2- is bonded to three equivalent Na1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing SeNa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on NaInTe2 by Materials Project

NaInTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. All Na–Te bond lengths are 3.58 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInS2 by Materials Project

TlInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.24 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STl3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Cd(InSe2)2 by Materials Project

CdIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cd–Se bond lengths are 2.70 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.79 Å. Se2- is bonded to one Cd2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeCdIn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InAgO2 by Materials Project

AgInO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.11 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.21 Å. O2- is bonded to one Ag1+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OIn3Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuS2 by Materials Project

CuInS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent InS4 tetrahedra. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All In–S bond lengths are 2.52 Å. S2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form corner-sharing SIn2Cu2 tetrahedra.

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