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DOE OSTI2020

Materials Data on AsXe2F9 by Materials Project

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six AsF6 clusters and six Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. The F–As bond length is 1.78 Å. In two of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Xe atoms. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In four of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.23 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Xe atoms. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

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Materials Data on BiIr3(CO)9 by Materials Project

(Ir)3Bi(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two bismuth molecules, eighteen formaldehyde molecules, and six iridium molecules.

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Materials Data on Ir3(CO)8 by Materials Project

(Ir)3(CO)8 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of sixty-four formaldehyde molecules and twenty-four iridium molecules.

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Materials Data on H22IrC3(N3O4)2 by Materials Project

IrN6H18(CO2)3(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of four azane;iridium molecules, twelve formic acid molecules, and eight water molecules.

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Materials Data on VRh by Materials Project

RhV is alpha iridium vanadium structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded in a 9-coordinate geometry to one V and eight equivalent Rh atoms. The V–V bond length is 2.38 Å. All V–Rh bond lengths are 2.65 Å. Rh is bonded in a 8-coordinate geometry to eight equivalent V atoms.

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Materials Data on PuIrO3 by Materials Project

PuO3Ir is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one iridium molecule and one PuO3 framework. In the PuO3 framework, Pu3+ is bonded to six equivalent O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.07 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ atoms.

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Materials Data on ZnCuAu2 by Materials Project

Au2CuZn is alpha iridium vanadium-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to six equivalent Cu and two equivalent Zn atoms. There are two shorter (2.74 Å) and four longer (2.75 Å) Au–Cu bond lengths. Both Au–Zn bond lengths are 2.73 Å. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to two equivalent Cu and six equivalent Zn atoms. Both Au–Cu bond lengths are 2.73 Å. There are a spread of Au–Zn bond distances ranging from 2.75–2.80 Å. Cu is bonded in a 8-coordinate geometry to eight Au atoms. Zn is bonded in a distorted body-centered cubic geometry to eight Au atoms.

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Materials Data on In12Ga4Ir2O15 by Materials Project

(Ir)2InIn11Ga4O15 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of two indium, elemental molecules; four iridium atom molecules; and one In11Ga4O15 framework. In the In11Ga4O15 framework, there are six inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.23–2.45 Å. In the second In1+ site, In1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.40 Å. In the third In1+ site, In1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.42 Å. In the fourth In1+ site, In1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of In–O bond distances ranging from 2.13–2.31 Å. In the fifth In1+ site, In1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.23 Å) In–O bond lengths. In the sixth In1+ site, In1+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both In–O bond lengths are 2.97 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three In1+ and one Ga3+ atom. In the third O2- site, O2- is bonded to three In1+ and one Ga3+ atom to form corner-sharing OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three In1+ and one Ga3+ atom to form corner-sharing OIn3Ga tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two In1+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three In1+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three In1+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two In1+ and one Ga3+ atom.

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Materials Data on HfInPd2 by Materials Project

Pd2HfIn is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms. All Hf–Pd bond lengths are 2.81 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Pd–In bond lengths are 2.98 Å. In is bonded in a 8-coordinate geometry to eight equivalent Pd atoms.

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Materials Data on TiNi by Materials Project

NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the eighth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the ninth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to eight Ti atoms.

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Materials Data on Te7IrBr7 by Materials Project

IrTe(TeBr)3Te3Br4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two iridium molecules, two tellurium molecules, two Te3Br4 clusters, and two TeBr clusters. In each Te3Br4 cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.34 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.13 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.66–2.94 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Te+0.57+ atoms. In each TeBr cluster, there are three inequivalent Te+0.57+ sites. In the first Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.07 Å. In the second Te+0.57+ site, Te+0.57+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.01 Å. In the third Te+0.57+ site, Te+0.57+ is bonded in a T-shaped geometry to three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.57–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Te+0.57+ atoms. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.57+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Te+0.57+ atoms.

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Materials Data on NaIr(N2O3)4 by Materials Project

IrNa(NO2)6N2 is Heusler structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four iridium molecules, and four Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Na–O bond lengths are 2.80 Å. N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom.

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Materials Data on TiInCu2 by Materials Project

TiCu2In is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ti–Cu bond lengths are 2.65 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Cu–In bond lengths are 2.82 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

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Materials Data on TiInPd2 by Materials Project

Pd2TiIn is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ti–Pd bond lengths are 2.71 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Pd–In bond lengths are 2.93 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.

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Materials Data on In6Ge2IrO8 by Materials Project

Ir(In3GeO4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iridium molecules and one In3GeO4 framework. In the In3GeO4 framework, In1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All In–O bond lengths are 2.38 Å. Ge3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.83 Å. O2- is bonded to three equivalent In1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing OIn3Ge tetrahedra.

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Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2Se4O5Cl14CH2Cl2 is alpha iridium vanadium structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, Ti4+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Se–Cl bond lengths. In the second Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom.

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Materials Data on Te8IrI5 by Materials Project

Ir(Te)2Te6I5 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two iridium atom molecules; four telloy molecules; and one Te6I5 ribbon oriented in the (1, 0, 0) direction. In the Te6I5 ribbon, there are six inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one I1- atom. The Te–I bond length is 3.13 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to two I1- atoms. There are one shorter (3.23 Å) and one longer (3.65 Å) Te–I bond lengths. In the third Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one I1- atom. The Te–I bond length is 3.42 Å. In the fourth Te+0.25+ site, Te+0.25+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.89–3.18 Å. In the fifth Te+0.25+ site, Te+0.25+ is bonded in a distorted bent 150 degrees geometry to two I1- atoms. There are one shorter (3.40 Å) and one longer (3.55 Å) Te–I bond lengths. In the sixth Te+0.25+ site, Te+0.25+ is bonded in a bent 150 degrees geometry to two I1- atoms. There are one shorter (3.47 Å) and one longer (3.55 Å) Te–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.25+ atoms. In the second I1- site, I1- is bonded in a distorted water-like geometry to two Te+0.25+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Te+0.25+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Te+0.25+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to four Te+0.25+ atoms.

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Materials Data on HfInPt2 by Materials Project

HfPt2In is alpha iridium vanadium-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Hf–Pt bond lengths are 2.81 Å. Pt is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Pt–In bond lengths are 3.00 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pt atoms.

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