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DOE OSTI2020

Materials Data on Rb2InHgBr6 by Materials Project

Rb2HgInBr6 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 Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Rb–Br bond lengths are 4.02 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.93 Å. In2+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InHgF6 by Materials Project

K2HgInF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent InF6 octahedra. All K–F bond lengths are 3.28 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.51 Å. In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.11 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg2+, and one In2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2InHgI6 by Materials Project

Rb2HgInI6 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 I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent InI6 octahedra. All Rb–I bond lengths are 4.30 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.09 Å. In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.99 Å. I1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InO by Materials Project

InO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In2+ is bonded to four equivalent O2- atoms to form corner-sharing InO4 tetrahedra. All In–O bond lengths are 2.27 Å. O2- is bonded to four equivalent In2+ atoms to form corner-sharing OIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2InSi by Materials Project

LiLiInSi is alpha bismuth trifluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four lithium molecules and one LiInSi framework. In the LiInSi framework, Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent InSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent InSi4 tetrahedra. All Li–Si bond lengths are 2.88 Å. In2+ is bonded to four equivalent Si4- atoms to form InSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent InSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All In–Si bond lengths are 2.88 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdI3N2 by Materials Project

CdI2IN2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four IN2 clusters and two CdI2 ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, N+0.50+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.90 Å. I1- is bonded in a water-like geometry to two equivalent N+0.50+ atoms. In each CdI2 ribbon, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.72 Å) and two longer (2.74 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 3-coordinate geometry to three I1- atoms. There are one shorter (2.76 Å) and two longer (3.16 Å) Cd–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Cd2+ atom. In the third I1- site, I1- is bonded in a distorted water-like geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSiO3 by Materials Project

InSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In2+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All In–O bond lengths are 2.59 Å. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.83 Å. O2- is bonded in a distorted linear geometry to four equivalent In2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(InP)2 by Materials Project

CaIn2P2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CaIn2P2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent P3- atoms to form edge-sharing CaP6 octahedra. All Ca–P bond lengths are 2.97 Å. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.63 Å. P3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgInPt2 by Materials Project

MgPt2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgPt2In ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Mg–Pt bond lengths are 2.46 Å. Pt2- is bonded in a linear geometry to one Mg2+ and one In2+ atom. The Pt–In bond length is 2.51 Å. In2+ is bonded in a linear geometry to two equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScI5N3 by Materials Project

ScNI4IN2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four IN2 clusters and four ScNI4 ribbons oriented in the (1, 0, 0) direction. In each IN2 cluster, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.89 Å. I1- is bonded in a water-like geometry to two equivalent N1+ atoms. In each ScNI4 ribbon, Sc2+ is bonded in a 1-coordinate geometry to four I1- atoms. There are a spread of Sc–I bond distances ranging from 2.67–3.01 Å. N1+ is bonded in a distorted water-like geometry to two equivalent I1- atoms. Both N–I bond lengths are 2.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Sc2+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPt by Materials Project

PtIn is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2- is bonded in a 12-coordinate geometry to six equivalent In2+ atoms. All Pt–In bond lengths are 2.83 Å. In2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InSe by Materials Project

InSe is black P-derived structured and crystallizes in the hexagonal P-6m2 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 InH3F3 by Materials Project

(InF)2H2(HF)4 is Cyanogen Chloride-like structured and crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of four hydrofluoric acid molecules; two hydrogen molecules; and two InF ribbons oriented in the (0, 1, 0) direction. In each InF ribbon, In2+ is bonded in a linear geometry to two equivalent F1- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) In–F bond lengths. F1- is bonded in a linear geometry to two equivalent In2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2InHgF6 by Materials Project

Rb2HgInF6 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 F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent InF6 octahedra. All Rb–F bond lengths are 3.30 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent InF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.55 Å. In2+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–F bond lengths are 2.12 Å. F1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Hg2+, and one In2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(InP)2 by Materials Project

SrIn2P2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two SrIn2P2 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to six equivalent P3- atoms to form edge-sharing SrP6 octahedra. All Sr–P bond lengths are 3.09 Å. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.66 Å. P3- is bonded to three equivalent Sr2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PSr3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InHgCl6 by Materials Project

Cs2HgInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.86 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.87 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 CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.59 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Hg2+, and one In2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2InHgBr6 by Materials Project

Cs2HgInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent InBr6 octahedra. All Cs–Br bond lengths are 4.05 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.95 Å. In2+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.77 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Hg2+, and one In2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(InN)2 by Materials Project

Ca(InN)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ca(InN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.51 Å. In2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. All In–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing NCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗