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At least 397 records · Page 22
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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↗
DOE OSTI2020

Materials Data on Th7Ru3 by Materials Project

Th7Ru3 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 Ru atoms. Both Th–Ru bond lengths are 2.85 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are two shorter (2.86 Å) and one longer (3.06 Å) Th–Ru bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Th–Ru bond lengths are 2.97 Å. Ru is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThU3Re8 by Materials Project

U3ThRe8 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to one U, three equivalent Th, and twelve Re atoms. The U–U bond length is 2.94 Å. There are one shorter (3.23 Å) and two longer (3.52 Å) U–Th bond lengths. There are a spread of U–Re bond distances ranging from 2.94–3.40 Å. In the second U site, U is bonded in a 8-coordinate geometry to one U, one Th, and twelve Re atoms. The U–U bond length is 3.08 Å. The U–Th bond length is 3.19 Å. There are a spread of U–Re bond distances ranging from 3.03–3.35 Å. In the third U site, U is bonded in a 8-coordinate geometry to two U and twelve Re atoms. There are a spread of U–Re bond distances ranging from 3.00–3.33 Å. Th is bonded in a 8-coordinate geometry to four U and twelve Re atoms. There are a spread of Th–Re bond distances ranging from 3.05–3.35 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to three equivalent U, three equivalent Th, and six Re atoms to form distorted ReTh3U3Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReTh3U3Re6 cuboctahedra, and faces with twenty ReU6Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.79 Å. In the second Re site, Re is bonded to six U and six Re atoms to form ReU6Re6 cuboctahedra that share corners with twelve ReTh2U4Re6 cuboctahedra, edges with six equivalent ReU6Re6 cuboctahedra, and faces with twenty ReTh3U3Re6 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.70 Å. In the third Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to five U, one Th, and six Re atoms to form ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.70 Å) Re–Re bond lengths. In the fifth Re site, Re is bonded to four U, two equivalent Th, and six Re atoms to form distorted ReTh2U4Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReThU5Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to five U, one Th, and six Re atoms to form distorted ReThU5Re6 cuboctahedra that share corners with eighteen ReTh3U3Re6 cuboctahedra, edges with six ReTh2U4Re6 cuboctahedra, and faces with eighteen ReTh3U3Re6 cuboctahedra. There are one shorter (2.89 Å) and one longer (2.99 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThMo2O9 by Materials Project

ThMo2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.51 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Th and one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThN3O14 by Materials Project

ThN3O14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ThN3O14 clusters. Th is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.28–3.16 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.52 Å. In the fifth O site, O is bonded in a water-like geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Th and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThV2TeO12 by Materials Project

ThV2TeO12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted water-like geometry to one Th, one V, and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Te atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the ninth O site, O is bonded in a single-bond geometry to one Th atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a single-bond geometry to one Th atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Zn17 by Materials Project

Th2Zn17 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 Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.18–3.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Th–Zn bond distances ranging from 3.14–3.43 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to one Th and thirteen Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.97 Å. In the second Zn site, Zn is bonded to two equivalent Th and ten Zn atoms to form ZnTh2Zn10 cuboctahedra that share corners with twenty-two ZnTh2Zn10 cuboctahedra, edges with ten ZnTh3Zn9 cuboctahedra, and faces with eighteen ZnTh2Zn10 cuboctahedra. There are four shorter (2.62 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to two Th and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.76 Å. In the fourth Zn site, Zn is bonded to three Th and nine Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnTh3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Th(S2O9)2 by Materials Project

K4Th(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO7 hexagonal pyramids and corners with five SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.16 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.80 Å. In the fourth K site, K is bonded in a distorted q6 geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. In the fifth K site, K is bonded to seven O atoms to form distorted KO7 hexagonal pyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with five SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid and a cornercorner with one KO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent KO7 hexagonal pyramids and corners with two equivalent KO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO7 hexagonal pyramid, a cornercorner with one KO6 pentagonal pyramid, and an edgeedge with one KO7 hexagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one K, one Th, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Th, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one K and one Th atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one K and one Th atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSc2(BRh)12 by Materials Project

ThSc2(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.00 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are a spread of Th–B bond distances ranging from 3.02–3.19 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.19 Å. There are a spread of Sc–B bond distances ranging from 3.00–3.17 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.91 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.18 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.12 Å) Sc–B bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.23 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are four shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.31 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.22 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.

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