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DOE OSTI2020

Materials Data on TlInCl3 by Materials Project

TlInCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with eight equivalent InCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 3.67–3.99 Å. In2+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of In–Cl bond distances ranging from 2.69–2.72 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Tl1+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Ga2PtO8 by Materials Project

PtIn6Ga2O8 is Aluminum carbonitride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2- is bonded to six equivalent In2+ atoms to form PtIn6 octahedra that share corners with twenty-four equivalent OIn3Ga tetrahedra. All Pt–In bond lengths are 2.57 Å. In2+ is bonded in a 5-coordinate geometry to one Pt2- and four equivalent O2- atoms. All In–O bond lengths are 2.30 Å. Ga3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.91 Å. O2- is bonded to three equivalent In2+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with three equivalent PtIn6 octahedra, corners with six equivalent OIn3Ga tetrahedra, and edges with three equivalent OIn3Ga tetrahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSiPt5 by Materials Project

Pt5InSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a distorted square co-planar geometry to four equivalent In2+ atoms. All Pt–In bond lengths are 2.83 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to two equivalent In2+ and two equivalent Si4+ atoms. Both Pt–In bond lengths are 2.92 Å. Both Pt–Si bond lengths are 2.47 Å. In2+ is bonded to twelve Pt+1.20- atoms to form a mixture of face and corner-sharing InPt12 cuboctahedra. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2InSi2 by Materials Project

La2InSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of La–Si bond distances ranging from 3.17–3.27 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of La–Si bond distances ranging from 3.09–3.20 Å. In2+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of In–Si bond distances ranging from 3.01–3.11 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, one In2+, and two Si4- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six La3+, two equivalent In2+, and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSe by Materials Project

InSe is black P-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four InSe sheets oriented in the (0, 0, 1) direction. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.68 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPt3 by Materials Project

Pt3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent In2+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent InPt12 cuboctahedra, edges with sixteen equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen equivalent PtIn4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.87 Å. All Pt–In bond lengths are 2.87 Å. In2+ is bonded to twelve equivalent Pt+0.67- atoms to form InPt12 cuboctahedra that share corners with twelve equivalent InPt12 cuboctahedra, edges with twenty-four equivalent PtIn4Pt8 cuboctahedra, faces with six equivalent InPt12 cuboctahedra, and faces with twelve equivalent PtIn4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdInS2 by Materials Project

CdInS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with twelve equivalent InS6 octahedra, edges with six equivalent CdS6 octahedra, and faces with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–S bond lengths are 2.79 Å. In2+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with twelve equivalent CdS6 octahedra, edges with six equivalent InS6 octahedra, and faces with two equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All In–S bond lengths are 2.83 Å. S2- is bonded to three equivalent Cd2+ and three equivalent In2+ atoms to form a mixture of distorted corner and edge-sharing SCd3In3 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSe by Materials Project

InSe crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two InSe ribbons oriented in the (0, 1, 0) direction. In2+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. There are two shorter (2.71 Å) and one longer (2.72 Å) In–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSe by Materials Project

InSe is black P-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six InSe sheets oriented in the (0, 0, 1) direction. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All In–Se bond lengths are 2.68 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe by Materials Project

InTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–Te bond lengths are 3.14 Å. Te2- is bonded to six equivalent In2+ atoms to form a mixture of edge and corner-sharing TeIn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe by Materials Project

InTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In2+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All In–Te bond lengths are 3.36 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSiTe3 by Materials Project

InSiTe3 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one InSiTe3 sheet oriented in the (0, 0, 1) direction. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All In–Te bond lengths are 2.97 Å. Si4+ is bonded in a trigonal planar geometry to three equivalent Te2- atoms. All Si–Te bond lengths are 2.45 Å. Te2- is bonded in a water-like geometry to one In2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(InAs)2 by Materials Project

Eu(InAs)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two Eu(InAs)2 sheets oriented in the (0, 0, 1) direction. Eu2+ is bonded to six equivalent As3- atoms to form edge-sharing EuAs6 octahedra. There are four shorter (3.10 Å) and two longer (3.11 Å) Eu–As bond lengths. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. There are one shorter (2.75 Å) and two longer (2.76 Å) In–As bond lengths. As3- is bonded to three equivalent Eu2+ and three equivalent In2+ atoms to form a mixture of corner and edge-sharing AsEu3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InS by Materials Project

InS crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two InS sheets oriented in the (0, 1, 0) direction. In2+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.31 Å. S2- is bonded in a 4-coordinate geometry to five equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3InAu5 by Materials Project

K3Au5In crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to ten Au1- atoms. There are a spread of K–Au bond distances ranging from 3.37–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Au1- atoms. There are four shorter (3.61 Å) and two longer (3.63 Å) K–Au bond lengths. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six equivalent K1+ and six Au1- atoms to form a mixture of edge and face-sharing AuK6Au6 cuboctahedra. There are four shorter (2.88 Å) and two longer (2.92 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 10-coordinate geometry to four equivalent K1+ and six Au1- atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Au–Au bond lengths. In the third Au1- site, Au1- is bonded in a 1-coordinate geometry to six K1+, three Au1-, and one In2+ atom. The Au–In bond length is 2.71 Å. In2+ is bonded in a water-like geometry to two equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInCl3 by Materials Project

RbInCl3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (3.45 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In2+ is bonded to six equivalent Cl1- atoms to form corner-sharing InCl6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (2.74 Å) and three longer (2.77 Å) In–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInBr3 by Materials Project

RbInBr3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. There are three shorter (3.56 Å) and three longer (3.78 Å) Rb–Br bond lengths. In2+ is bonded to six equivalent Br1- atoms to form corner-sharing InBr6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (2.89 Å) and three longer (2.92 Å) In–Br bond lengths. Br1- is bonded to two equivalent Rb1+ and two equivalent In2+ atoms to form a mixture of distorted edge and corner-sharing BrRb2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2InHgCl6 by Materials Project

Rb2HgInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Rb–Cl bond lengths are 3.83 Å. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.83 Å. In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.58 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.

36 MATERIALS SCIENCE↗