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DOE OSTI2020

Materials Data on Th10N9F13 by Materials Project

Th10N9F13 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are six inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. All Th–F bond lengths are 2.68 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Th–N bond lengths. There are two shorter (2.63 Å) and two longer (2.71 Å) Th–F bond lengths. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to four N3- and four F1- atoms. All Th–N bond lengths are 2.35 Å. There are two shorter (2.68 Å) and two longer (2.69 Å) Th–F bond lengths. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to two equivalent N3- and eleven F1- atoms. Both Th–N bond lengths are 2.41 Å. There are a spread of Th–F bond distances ranging from 2.41–2.88 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with two equivalent FTh4F2 tetrahedra, corners with four equivalent NTh4 tetrahedra, an edgeedge with one FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the second N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the third N3- site, N3- is bonded to four Th4+ atoms to form distorted NTh4 tetrahedra that share corners with four equivalent NTh4 tetrahedra, corners with four equivalent FTh4F2 tetrahedra, and edges with four equivalent NTh4 tetrahedra. In the fourth N3- site, N3- is bonded to four Th4+ atoms to form a mixture of distorted edge and corner-sharing NTh4 tetrahedra. In the fifth N3- site, N3- is bonded in a distorted body-centered cubic geometry to four Th4+ and four F1- atoms. All N–F bond lengths are 2.53 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ and two equivalent F1- atoms. Both F–F bond lengths are 2.55 Å. In the second F1- site, F1- is bonded to four Th4+ and two equivalent F1- atoms to form distorted FTh4F2 tetrahedra that share corners with six NTh4 tetrahedra, corners with six FTh4F2 tetrahedra, an edgeedge with one NTh4 tetrahedra, edges with two equivalent FTh4F2 tetrahedra, and a faceface with one FTh4F4 tetrahedra. Both F–F bond lengths are 2.47 Å. In the third F1- site, F1- is bonded to four Th4+ and four F1- atoms to form FTh4F4 tetrahedra that share corners with eight equivalent FTh4F2 tetrahedra, edges with four equivalent FTh4F4 tetrahedra, and faces with two equivalent FTh4F2 tetrahedra. All F–F bond lengths are 2.53 Å. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. There are two shorter (2.47 Å) and two longer (2.55 Å) F–F bond lengths. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to four Th4+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to five Th4+, two equivalent N3-, and six F1- atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Ni7 by Materials Project

Th2Ni7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.34 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.82–3.24 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.87 Å. In the second Ni site, Ni is bonded to four equivalent Th and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTh4Ni8 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Th and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTh5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.56 Å. In the fourth Ni site, Ni is bonded to six equivalent Th and six equivalent Ni atoms to form NiTh6Ni6 cuboctahedra that share corners with twelve equivalent NiTh5Ni7 cuboctahedra, edges with six equivalent NiTh6Ni6 cuboctahedra, and faces with eighteen equivalent NiTh5Ni7 cuboctahedra. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Ni by Materials Project

Th3Ni is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Ni atoms to form distorted ThTh8Ni4 cuboctahedra that share corners with twelve equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent ThTh8Ni4 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with ten equivalent ThTh8Ni4 cuboctahedra. There are four shorter (3.28 Å) and four longer (3.39 Å) Th–Th bond lengths. All Th–Ni bond lengths are 3.39 Å. In the second Th site, Th is bonded in a distorted square co-planar geometry to eight equivalent Th and four equivalent Ni atoms. All Th–Ni bond lengths are 3.28 Å. Ni is bonded to twelve Th atoms to form NiTh12 cuboctahedra that share corners with four equivalent NiTh12 cuboctahedra, edges with eight equivalent NiTh12 cuboctahedra, edges with sixteen equivalent ThTh8Ni4 cuboctahedra, faces with four equivalent NiTh12 cuboctahedra, and faces with eight equivalent ThTh8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3O by Materials Project

Th3O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to eight Th and four equivalent O atoms. There are four shorter (3.19 Å) and four longer (3.39 Å) Th–Th bond lengths. All Th–O bond lengths are 3.39 Å. In the second Th site, Th is bonded in a square co-planar geometry to eight equivalent Th and four equivalent O atoms. All Th–O bond lengths are 3.19 Å. O is bonded to twelve Th atoms to form a mixture of edge, corner, and face-sharing OTh12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th5C4 by Materials Project

Th5C4 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Th5C4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Th sites. In the first Th site, Th is bonded to six C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.62 Å) and three longer (2.79 Å) Th–C bond lengths. In the second Th site, Th is bonded to six equivalent C atoms to form a mixture of edge and corner-sharing ThC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Th–C bond lengths are 2.70 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent C atoms. All Th–C bond lengths are 2.50 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to six Th atoms to form a mixture of edge and corner-sharing CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErThFe14B by Materials Project

ThErFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to two equivalent Er, sixteen Fe, and two equivalent B atoms. Both Th–Er bond lengths are 3.76 Å. There are a spread of Th–Fe bond distances ranging from 3.02–3.22 Å. Both Th–B bond lengths are 3.27 Å. Er is bonded in a 1-coordinate geometry to two equivalent Th, sixteen Fe, and one B atom. There are a spread of Er–Fe bond distances ranging from 3.01–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Er, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. The Fe–B bond length is 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Er, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.80 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Th, two equivalent Er, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.51 Å. In the fourth Fe site, Fe is bonded to one Th, one Er, and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeErThFe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Th, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.08 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Er, and eight Fe atoms to form a mixture of corner and face-sharing FeEr2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Th, one Er, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Hg by Materials Project

Th3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Hg atoms to form distorted ThTh8Hg4 cuboctahedra that share corners with twelve equivalent ThTh8Hg4 cuboctahedra, edges with eight equivalent ThTh8Hg4 cuboctahedra, edges with eight equivalent HgTh12 cuboctahedra, faces with four equivalent HgTh12 cuboctahedra, and faces with ten equivalent ThTh8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.51 Å) Th–Th bond lengths. All Th–Hg bond lengths are 3.51 Å. In the second Th site, Th is bonded in a distorted square co-planar geometry to eight equivalent Th and four equivalent Hg atoms. All Th–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Th atoms to form HgTh12 cuboctahedra that share corners with four equivalent HgTh12 cuboctahedra, edges with eight equivalent HgTh12 cuboctahedra, edges with sixteen equivalent ThTh8Hg4 cuboctahedra, faces with four equivalent HgTh12 cuboctahedra, and faces with eight equivalent ThTh8Hg4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Se3O16 by Materials Project

Th3Se3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Th–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four equivalent O atoms. All Se–O bond lengths are 1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Th atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Zn by Materials Project

Th3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Zn atoms to form ThTh8Zn4 cuboctahedra that share corners with twelve equivalent ThTh8Zn4 cuboctahedra, edges with eight equivalent ZnTh12 cuboctahedra, edges with sixteen ThTh8Zn4 cuboctahedra, faces with four equivalent ZnTh12 cuboctahedra, and faces with fourteen ThTh8Zn4 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.46 Å) Th–Th bond lengths. All Th–Zn bond lengths are 3.46 Å. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Zn atoms to form distorted ThTh8Zn4 cuboctahedra that share corners with four equivalent ThTh8Zn4 cuboctahedra, corners with eight equivalent ZnTh12 cuboctahedra, edges with twenty-four ThTh8Zn4 cuboctahedra, faces with six equivalent ZnTh12 cuboctahedra, and faces with twelve ThTh8Zn4 cuboctahedra. All Th–Zn bond lengths are 3.39 Å. Zn is bonded to twelve Th atoms to form ZnTh12 cuboctahedra that share corners with four equivalent ZnTh12 cuboctahedra, corners with eight equivalent ThTh8Zn4 cuboctahedra, edges with eight equivalent ZnTh12 cuboctahedra, edges with sixteen equivalent ThTh8Zn4 cuboctahedra, faces with four equivalent ZnTh12 cuboctahedra, and faces with fourteen ThTh8Zn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Cd by Materials Project

Th3Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Cd atoms to form ThTh8Cd4 cuboctahedra that share corners with twelve equivalent ThTh8Cd4 cuboctahedra, edges with eight equivalent CdTh12 cuboctahedra, edges with sixteen ThTh8Cd4 cuboctahedra, faces with four equivalent CdTh12 cuboctahedra, and faces with fourteen ThTh8Cd4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.52 Å) Th–Th bond lengths. All Th–Cd bond lengths are 3.52 Å. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Cd atoms to form distorted ThTh8Cd4 cuboctahedra that share corners with four equivalent ThTh8Cd4 cuboctahedra, corners with eight equivalent CdTh12 cuboctahedra, edges with twenty-four ThTh8Cd4 cuboctahedra, faces with six equivalent CdTh12 cuboctahedra, and faces with twelve ThTh8Cd4 cuboctahedra. All Th–Cd bond lengths are 3.46 Å. Cd is bonded to twelve Th atoms to form CdTh12 cuboctahedra that share corners with four equivalent CdTh12 cuboctahedra, corners with eight equivalent ThTh8Cd4 cuboctahedra, edges with eight equivalent CdTh12 cuboctahedra, edges with sixteen equivalent ThTh8Cd4 cuboctahedra, faces with four equivalent CdTh12 cuboctahedra, and faces with fourteen ThTh8Cd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanistic assessment of tolerance to iron deficiency mediated by Trichoderma harzianum in soybean roots

Abstract Aims Iron (Fe) deficiency in soil is a continuing problem for soybean (Glycine max L.) production, partly as a result of continuing climate change. This study elucidates how Trichoderma harzianum strain T22 (TH) mitigates growth retardation associated with Fe-deficiency in a highly sensitive soybean cultivar. Methods and Results Soil TH supplementation led to mycelial colonization and the presence of UAOX1 gene in roots that caused substantial improvement in chlorophyll score, photosynthetic efficiency and morphological parameters, indicating a positive influence on soybean health. Although rhizosphere acidification was found to be a common feature of Fe-deficient soybean, the upregulation of Fe-reductase activity (GmFRO2) and total phenol secretion were two of the mechanisms that substantially increased the Fe availability by TH. Heat-killed TH applied to soil caused no improvement in photosynthetic attributes and Fe-reductase activity, confirming the active role of TH in mitigating Fe-deficiency. Consistent increases in tissue Fe content and increased Fe-transporter (GmIRT1, GmNRAMP2a, GmNRAMP2b and GmNRAMP7) mRNA levels in roots following TH supplementation were observed only under Fe-deprivation. Root cell death, electrolyte leakage, superoxide (O2•–) and hydrogen peroxide (H2O2) substantially declined due to TH in Fe-deprived plants. Further, the elevation of citrate and malate concentration along with the expression of citrate synthase (GmCs) and malate synthase (GmMs) caused by TH suggest improved chelation of Fe in Fe-deficient plants. Results also suggest that TH has a role in triggering antioxidant defence by increasing the activity of glutathione reductase (GR) along with elevated S-metabolites (glutathione and methionine) to stabilize redox status under Fe-deficiency. Conclusions TH increases the availability and mobilization of Fe by inducing Fe-uptake pathways, which appears to help provide resistance to oxidative stress associated with Fe-shortage in soybean. Significance and Impact of the Study These findings indicate that while Fe deficiency does not affect the rate or degree of TH hyphal association in soybean roots, the beneficial effects of TH alone may be Fe deficiency-dependent.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on Th7Rh3 by Materials Project

Th7Rh3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Th–Rh bond lengths are 3.12 Å. In the second Th site, Th is bonded in a distorted water-like geometry to four equivalent Rh atoms. There are two shorter (2.92 Å) and two longer (3.55 Å) Th–Rh bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to four equivalent Rh atoms. There are a spread of Th–Rh bond distances ranging from 2.87–3.62 Å. Rh is bonded in a 6-coordinate geometry to nine Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Fe3 by Materials Project

Th7Fe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Fe atoms. All Th–Fe bond lengths are 2.90 Å. In the second Th site, Th is bonded in a distorted water-like geometry to two equivalent Fe atoms. Both Th–Fe bond lengths are 2.75 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Fe atoms. There are two shorter (2.75 Å) and one longer (3.02 Å) Th–Fe bond lengths. Fe is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Co3 by Materials Project

Th7Co3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Co atoms. All Th–Co bond lengths are 2.94 Å. In the second Th site, Th is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Th–Co bond lengths are 2.78 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Co atoms. There are two shorter (2.79 Å) and one longer (2.93 Å) Th–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Ni3 by Materials Project

Th7Ni3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ni atoms. All Th–Ni bond lengths are 2.99 Å. In the second Th site, Th is bonded in a distorted water-like geometry to two equivalent Ni atoms. Both Th–Ni bond lengths are 2.86 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ni atoms. There are two shorter (2.84 Å) and one longer (2.88 Å) Th–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Ni17 by Materials Project

Th2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.94–3.23 Å. In the second Th site, Th is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.84–3.14 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Th and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.71 Å. In the second Ni site, Ni is bonded to two equivalent Th and ten Ni atoms to form NiTh2Ni10 cuboctahedra that share corners with fourteen NiTh2Ni10 cuboctahedra, edges with six equivalent NiTh3Ni9 cuboctahedra, and faces with ten NiTh2Ni10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Th and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.36–2.54 Å. In the fourth Ni site, Ni is bonded to three Th and nine Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTh3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Os3 by Materials Project

Th7Os3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted water-like geometry to two equivalent Os atoms. Both Th–Os bond lengths are 2.87 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are two shorter (2.89 Å) and one longer (3.05 Å) Th–Os bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Os atoms. All Th–Os bond lengths are 2.95 Å. Os is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th7Ir3 by Materials Project

Th7Ir3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted water-like geometry to two equivalent Ir atoms. Both Th–Ir bond lengths are 2.90 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ir atoms. There are two shorter (2.92 Å) and one longer (2.99 Å) Th–Ir bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Th–Ir bond lengths are 3.01 Å. Ir is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗