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DOE OSTI2020

Materials Data on Bi2PdPt by Materials Project

PtPdBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pt is bonded in a distorted body-centered cubic geometry to two equivalent Pd and six equivalent Bi atoms. Both Pt–Pd bond lengths are 2.83 Å. All Pt–Bi bond lengths are 2.87 Å. Pd is bonded in a distorted body-centered cubic geometry to two equivalent Pt and six equivalent Bi atoms. All Pd–Bi bond lengths are 2.91 Å. Bi is bonded in a 6-coordinate geometry to three equivalent Pt and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

From n- to p-type material: Effect of Metal Ion on Charge Transport in Metal-Organic Materials

An intriguing new class of two-dimensional (2D) materials based on metal–organic frameworks (MOFs) has recently been developed that displays electrical conductivity, a rarity among these nanoporous materials. The emergence of conducting MOFs raises questions about their fundamental electronic properties, but few studies exist in this regard. Here, we present an integrated theory and experimental investigation to probe the effects of metal substitution on the charge transport properties of M-HITP, where M = Ni or Pt and HITP = 2,3,6,7,10,11-hexaiminotriphenylene. The results show that the identity of the M-HITP majority charge carrier can be changed without intentional introduction of electronically active dopants. We observe that the selection of the metal ion substantially affects charge transport. Using the known structure, Ni-HITP, we synthesized a new amorphous material, a-Pt-HITP, which although amorphous is nevertheless found to be porous upon desolvation. Importantly, this new material exhibits p-type charge transport behavior, unlike Ni-HITP, which displays n-type charge transport. These results demonstrate that both p- and n-type materials can be achieved within the same MOF topology through appropriate choice of the metal ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Tm4CdPt by Materials Project

Tm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Tm–Pt bond lengths are 2.82 Å. All Tm–Cd bond lengths are 3.34 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 2.80 Å. Both Tm–Cd bond lengths are 3.46 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 3.47 Å. Both Tm–Cd bond lengths are 3.21 Å. Pt is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4CdPt by Materials Project

Y4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Y–Pt bond lengths are 2.88 Å. All Y–Cd bond lengths are 3.41 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Y–Pt bond lengths are 2.86 Å. Both Y–Cd bond lengths are 3.53 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Y–Pt bond lengths are 3.55 Å. Both Y–Cd bond lengths are 3.28 Å. Pt is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4CdPt by Materials Project

Sm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Sm–Pt bond lengths are 2.92 Å. All Sm–Cd bond lengths are 3.52 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Sm–Pt bond lengths are 2.91 Å. Both Sm–Cd bond lengths are 3.58 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Sm–Pt bond lengths are 3.61 Å. Both Sm–Cd bond lengths are 3.35 Å. Pt is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CdPt by Materials Project

Tb4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Tb–Pt bond lengths are 2.88 Å. All Tb–Cd bond lengths are 3.44 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Tb–Pt bond lengths are 2.86 Å. Both Tb–Cd bond lengths are 3.53 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Tb–Pt bond lengths are 3.55 Å. Both Tb–Cd bond lengths are 3.29 Å. Pt is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4CdPt by Materials Project

Nd4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Nd–Pt bond lengths are 2.94 Å. All Nd–Cd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 2.94 Å. Both Nd–Cd bond lengths are 3.61 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 3.65 Å. Both Nd–Cd bond lengths are 3.41 Å. Pt is bonded in a 6-coordinate geometry to nine Nd atoms. Cd is bonded to nine Nd and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4CdPt by Materials Project

Lu4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Lu–Pt bond lengths are 2.80 Å. All Lu–Cd bond lengths are 3.33 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 2.78 Å. Both Lu–Cd bond lengths are 3.44 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 3.45 Å. Both Lu–Cd bond lengths are 3.19 Å. Pt is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdPt by Materials Project

Pr4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Pr–Pt bond lengths are 2.96 Å. All Pr–Cd bond lengths are 3.60 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 2.96 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.44 Å. Pt is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4CdPt by Materials Project

Ho4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Ho–Pt bond lengths are 2.85 Å. All Ho–Cd bond lengths are 3.40 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 2.83 Å. Both Ho–Cd bond lengths are 3.50 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 3.51 Å. Both Ho–Cd bond lengths are 3.26 Å. Pt is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CdPt by Materials Project

Dy4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Dy–Pt bond lengths are 2.86 Å. All Dy–Cd bond lengths are 3.41 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Dy–Pt bond lengths are 2.85 Å. Both Dy–Cd bond lengths are 3.51 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Dy–Pt bond lengths are 3.53 Å. Both Dy–Cd bond lengths are 3.27 Å. Pt is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4CdPt by Materials Project

Er4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Er–Pt bond lengths are 2.84 Å. All Er–Cd bond lengths are 3.39 Å. In the second Er site, Er is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Er–Pt bond lengths are 2.82 Å. Both Er–Cd bond lengths are 3.49 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Er–Pt bond lengths are 3.50 Å. Both Er–Cd bond lengths are 3.24 Å. Pt is bonded in a 6-coordinate geometry to nine Er atoms. Cd is bonded to nine Er and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdEr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4CdPt by Materials Project

La4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 2.99 Å. All La–Cd bond lengths are 3.64 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 2.98 Å. Both La–Cd bond lengths are 3.69 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both La–Pt bond lengths are 3.69 Å. Both La–Cd bond lengths are 3.45 Å. Pt is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Co3Pt3Se32 by Materials Project

Ta12Co3Pt3Se32 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta12Co3Pt3Se32 sheets oriented in the (1, 0, 0) direction. there are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 3.05 Å. There are a spread of Ta–Se bond distances ranging from 2.56–2.80 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.64 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–Se bond distances ranging from 2.53–2.65 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.65 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.61–2.63 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.60–2.62 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.58–2.68 Å. In the tenth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with two equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.71 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the third Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. All Pt–Se bond lengths are 2.48 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pt–Se bond lengths. In the third Pt+0.67- site, Pt+0.67- is bonded in a 9-coordinate geometry to four Ta5+ and five Se2- atoms. There are two shorter (2.50 Å) and three longer (2.57 Å) Pt–Se bond lengths. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Pt+0.67- atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt+0.67- atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Metal-silicate Partitioning of Re, Ru, Pt, Os, Ti, Nb, and Ta in Reduced Differentiated Planetary Bodies

Siderophile (iron-loving) elements are strongly fractionated during differentiation of planetary bodies into core and mantle [1]. Because the fractionation is controlled by the pressure, temperature, redox conditions, and composition, this group of elements can provide important constraints on the conditions of accretion and core formation in early solar system bodies (planetesimals) and planets (Earth, Mercury, Venus)[2]. At the reducing conditions thought to prevail in the early solar system, Si is known to alloy with FeNi metallic liquids (e.g., [3]) affecting the activity coefficients of siderophile elements in FeNi liquids and thus ultimately their detailed partitioning between metal and silicate melt. The effect of Si can be significant for some siderophile elements, as demonstrated previously by (e.g., [4]: Ni, Co; [5,6]: Ge, As, Sb, Pd, Pt, Au). The effect of Si has not yet been determined for several key groups of siderophile elements including the highly siderophile Re, Ru and Os, and the weakly siderophile Ta, Nb, and Ti. Here, we report new experiments designed to quantify the effect of Si on the partitioning of Re, Pt, Os, Ru, Ti, Ta and Nb between metal and silicate melts. The results will be used to evaluate metal/silicate equilibrium for Nb, Ta, Ti and Nb/Ta ratios in planetary mantles, mantle concentrations of Ru, Re, Pt, Os during accretion, the evolution of Re/Os, Pt/Os ratios in magma oceans, and the role of late veneer in establishing Re and Ru abundances in the terrestrial mantle.

core formation↗
DOE OSTI2020

Materials Data on Eu2Si5Pt3 by Materials Project

Eu2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Eu–Pt bond distances ranging from 3.19–3.52 Å. There are a spread of Eu–Si bond distances ranging from 3.09–3.33 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and six Si+0.80- atoms. There are four shorter (2.52 Å) and two longer (2.71 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Eu3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.45–2.49 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Eu3+ and four equivalent Pt+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 2-coordinate geometry to four equivalent Eu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.56 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Eu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Si5Pt3 by Materials Project

Pu2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pu3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Pu–Pt bond distances ranging from 3.08–3.44 Å. There are a spread of Pu–Si bond distances ranging from 3.00–3.29 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Pu3+ and six Si+0.80- atoms. There are four shorter (2.50 Å) and two longer (2.57 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Pu3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.45 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 4-coordinate geometry to four equivalent Pu3+ and four equivalent Pt+0.67- atoms. In the second Si+0.80- site, Si+0.80- is bonded in a 3-coordinate geometry to four equivalent Pu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.51 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Pu3+, three Pt+0.67-, and two equivalent Si+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Si5Pt3 by Materials Project

Sm2Pt3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to seven Pt+0.67- and ten Si+0.80- atoms. There are a spread of Sm–Pt bond distances ranging from 3.12–3.44 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.29 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and six Si+0.80- atoms. There are four shorter (2.50 Å) and two longer (2.63 Å) Pt–Si bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded in a 5-coordinate geometry to five equivalent Sm3+ and five Si+0.80- atoms. There are a spread of Pt–Si bond distances ranging from 2.40–2.46 Å. There are three inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Sm3+, three Pt+0.67-, and two equivalent Si+0.80- atoms. In the third Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pt+0.67- atoms.

36 MATERIALS SCIENCE↗