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DOE OSTI2020

Materials Data on KInI3 by Materials Project

KInI3 is (Cubic) Perovskite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one InI3 framework. In the InI3 framework, there are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent I1- atoms to form corner-sharing InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.19 Å. In the second In2+ site, In2+ is bonded to six equivalent I1- atoms to form corner-sharing InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.98 Å. I1- is bonded in a linear geometry to two In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In6Ge2PtO9 by Materials Project

PtIn6Ge2O9 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 six equivalent OIn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–In bond lengths are 2.67 Å. In2+ is bonded in a 6-coordinate geometry to one Pt2- and five O2- atoms. There are four shorter (2.35 Å) and one longer (2.45 Å) In–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent In2+ atoms to form OIn6 octahedra that share corners with six equivalent PtIn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent In2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbInBr3 by Materials Project

RbInBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with eight equivalent InBr6 octahedra. There are a spread of Rb–Br bond distances ranging from 3.98–4.12 Å. In2+ is bonded to six Br1- atoms to form InBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of In–Br bond distances ranging from 2.85–2.89 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms. In the third Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InP2S7 by Materials Project

K2InP2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.34–3.74 Å. In2+ is bonded to six S2- atoms to form InS6 octahedra that share an edgeedge with one InS6 octahedra and edges with two equivalent PS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.59–2.80 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (1.99 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent InS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent In2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInI3 by Materials Project

CsInI3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent InI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.32–4.42 Å. In2+ is bonded to six I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–I bond distances ranging from 3.06–3.13 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
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 InTe5Pb4 by Materials Project

InPb4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. In2+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.30 Å) In–Te bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six PbTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share a cornercorner with one InTe6 octahedra, corners with five PbTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.32 Å) Pb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent In2+ and two equivalent Pb2+ atoms to form a mixture of corner and edge-sharing TeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TeIn4Pb2 octahedra and edges with twelve TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to one In2+ and five Pb2+ atoms to form TeInPb5 octahedra that share corners with six TePb6 octahedra and edges with twelve TeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InHgTe2 by Materials Project

HgInTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are three shorter (2.94 Å) and one longer (3.01 Å) Hg–Te bond lengths. In2+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are one shorter (2.94 Å) and three longer (2.98 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Hg2+ and three equivalent In2+ atoms to form corner-sharing TeIn3Hg tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Hg2+ and one In2+ atom to form corner-sharing TeInHg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSn3Se4 by Materials Project

InSnSe2(SnSe)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one InSnSe2 sheet oriented in the (0, 0, 1) direction and one SnSe sheet oriented in the (0, 0, 1) direction. In the InSnSe2 sheet, In2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of In–Se bond distances ranging from 2.80–3.41 Å. Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are two shorter (2.79 Å) and one longer (2.82 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one In2+ and two equivalent Sn2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent In2+ and one Sn2+ atom. In the SnSe sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.77 Å) and two longer (2.81 Å) Sn–Se bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ 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 InS by Materials Project

InS is Hittorf-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two InS sheets oriented in the (0, 0, 1) direction. In2+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. There are one shorter (2.55 Å) and two longer (2.59 Å) In–S bond lengths. S2- is bonded in a trigonal non-coplanar 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 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↗