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At least 649 records · Page 36
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DOE OSTI2020

Materials Data on KCrNiOF6 by Materials Project

KCrNiOF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to two equivalent O2- and six F1- atoms to form KO2F6 hexagonal bipyramids that share edges with two equivalent KO2F6 hexagonal bipyramids, edges with two equivalent CrF6 octahedra, and edges with four equivalent NiF6 octahedra. Both K–O bond lengths are 2.91 Å. There are two shorter (2.64 Å) and four longer (2.71 Å) K–F bond lengths. Cr5+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with two equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.93 Å) and two longer (2.01 Å) Cr–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and edges with four equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–45°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one F1- atom. The O–F bond length is 2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Cr5+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVNiOF6 by Materials Project

KVNiOF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to two equivalent O2- and six F1- atoms to form KO2F6 hexagonal bipyramids that share edges with two equivalent KO2F6 hexagonal bipyramids, edges with two equivalent VF6 octahedra, and edges with four equivalent NiF6 octahedra. Both K–O bond lengths are 2.62 Å. There are two shorter (2.71 Å) and four longer (2.74 Å) K–F bond lengths. V5+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with two equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–39°. There is four shorter (1.95 Å) and two longer (2.00 Å) V–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent VF6 octahedra, and edges with four equivalent KO2F6 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.03 Å) and four longer (2.06 Å) Ni–F bond lengths. O2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and one F1- atom. The O–F bond length is 2.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ and one O2- atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHg3 by Materials Project

KHg3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Hg atoms to form a mixture of edge, face, and corner-sharing KHg12 cuboctahedra. There are eight shorter (3.53 Å) and four longer (3.60 Å) K–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent K atoms to form a mixture of distorted edge and corner-sharing HgK4 tetrahedra. In the second Hg site, Hg is bonded in a square co-planar geometry to four equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgH(CO5)2 by Materials Project

KMgH(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share edges with two equivalent MgO6 octahedra. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent KO8 hexagonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.21 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one C, and one H atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two O atoms. There is one shorter (1.34 Å) and one longer (1.83 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one K, one C, and one O atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAu(CN)2 by Materials Project

KAu(CN)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. There are three shorter (2.83 Å) and three longer (2.90 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded to six equivalent N3- atoms to form edge-sharing KN6 octahedra. All K–N bond lengths are 2.85 Å. Au1- is bonded in a linear geometry to two equivalent C3+ atoms. Both Au–C bond lengths are 1.99 Å. C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded to three K1+ and one C3+ atom to form a mixture of distorted edge and corner-sharing NK3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Si92 by Materials Project

K15Si92 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.32–3.41 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.31–3.41 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fifth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the sixth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the seventh K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. Both Si–Si bond lengths are 2.39 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.34 Å. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.33 Å. In the nineteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twentieth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6InP3 by Materials Project

K6InP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.31–3.48 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.31–3.52 Å. In the third K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.33–3.65 Å. In the fourth K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.28–3.55 Å. In the fifth K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.37–3.47 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.41–3.46 Å. In the seventh K1+ site, K1+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing KP4 tetrahedra. There are a spread of K–P bond distances ranging from 3.33–3.65 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.21–3.68 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.28–3.70 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to four P3- atoms. There are a spread of K–P bond distances ranging from 3.28–3.73 Å. In the eleventh K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are a spread of K–P bond distances ranging from 3.36–3.54 Å. In the twelfth K1+ site, K1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of K–P bond distances ranging from 3.30–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.56–2.58 Å. In the second In3+ site, In3+ is bonded in a trigonal planar geometry to three P3- atoms. There are a spread of In–P bond distances ranging from 2.54–2.60 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the sixth P3- site, P3- is bonded in a 7-coordinate geometry to seven K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tuning the many-body interactions in a helical Luttinger liquid

In one-dimensional (1D) systems, electronic interactions lead to a breakdown of Fermi liquid theory and the formation of a Tomonaga-Luttinger Liquid (TLL). The strength of its many-body correlations can be quantified by a single dimensionless parameter, the Luttinger parameter K, characterising the competition between the electrons’ kinetic and electrostatic energies. Recently, signatures of a TLL have been reported for the topological edge states of quantum spin Hall (QSH) insulators, strictly 1D electronic structures with linear (Dirac) dispersion and spin-momentum locking. Here we show that the many-body interactions in such helical Luttinger Liquid can be effectively controlled by the edge state’s dielectric environment. This is reflected in a tunability of the Luttinger parameter K, distinct on different edges of the crystal, and extracted to high accuracy from the statistics of tunnelling spectra at tens of tunnelling points. The interplay of topology and many-body correlations in 1D helical systems has been suggested as a potential avenue towards realising non-Abelian parafermions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Block-Type Antiferromagnetism in Single Chain Quasi-One-Dimensional K 3 ⁢Fe 2 ⁢Se 4

One-dimensional (1D) structures provide a unique platform to study the correlated quantum interactions and phase transitions such as unconventional magnetism and superconducting states. Here, we report that iron chalcogenide K 3 ⁢Fe 2 ⁢Se 4 exhibits an unusual block-type canted antiferromagnetic (AFM) order with a clear single chain quasi-1D structure, which is structurally different from the two-leg ladder BaFe 2 ⁢Se 3 , through both experimental measurements and density matrix renormalization group (DMRG) calculations. The narrow bandgap semiconductor K 3 ⁢Fe 2 ⁢Se 4 has a quasi-1D edge-shared FeSe4 tetrahedra chain structure and orders antiferromagnetically below 110 K. The magnetic moments couple antiferromagnetically along the quasi-1D chain direction of the 𝑏 axis and form an up-down-down-up (↑−↓−↓−↑)–like spin structure with a commensurate propagation vector 𝒌=⁢(0,0,0), where block-type spin ↑−↑ or ↓−↓ coupling are between the longer Fe-Fe bonds of the quasi-1D chain. DMRG results show that block antiferromagnetic state is stable in K 3 ⁢Fe 2 ⁢Se 4 and reveal that the block-ordered arrangement of Fe 2.5+ ions spins arise from the competition between ferromagnetic and AFM interaction in the presence of strong electronic correlation. Our research results not only report the discovery of a clear block-type canted antiferromagnetic structure in a real quasi-1D chain material but also provide a theoretical approach to understand the block-type antiferromagnetism in quasi-1D iron chalcogenides.

antiferromagnetism↗
DOE OSTI2023

The DESI Survey Validation: Results from Visual Inspection of Bright Galaxies, Luminous Red Galaxies, and Emission-line Galaxies

The Dark Energy Spectroscopic Instrument (DESI) Survey has obtained a set of spectroscopic measurements of galaxies to validate the final survey design and target selections. To assist in these tasks, we visually inspect DESI spectra of approximately 2500 bright galaxies, 3500 luminous red galaxies (LRGs), and 10,000 emission-line galaxies (ELGs) to obtain robust redshift identifications. We then utilize the visually inspected redshift information to characterize the performance of the DESI operation. Based on the visual inspection (VI) catalogs, our results show that the final survey design yields samples of bright galaxies, LRGs, and ELGs with purity greater than 99%. Moreover, we demonstrate that the precision of the redshift measurements is approximately 10 km s –1 for bright galaxies and ELGs and approximately 40 km s –1 for LRGs. The average redshift accuracy is within 10 km s –1 for the three types of galaxies. The VI process also helps improve the quality of the DESI data by identifying spurious spectral features introduced by the pipeline. Finally, we show examples of unexpected real astronomical objects, such as Ly α emitters and strong lensing candidates, identified by VI. These results demonstrate the importance and utility of visually inspecting data from incoming and upcoming surveys, especially during their early operation phases.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on K2Ag by Materials Project

K2Ag crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. K is bonded in a 11-coordinate geometry to five equivalent K and six equivalent Ag atoms. There are three shorter (3.46 Å) and two longer (3.92 Å) K–K bond lengths. All K–Ag bond lengths are 3.98 Å. Ag is bonded to twelve equivalent K atoms to form a mixture of face and edge-sharing AgK12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbWO7 by Materials Project

KNbWO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share edges with two equivalent KO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of K–O bond distances ranging from 2.72–2.95 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–39°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–38°. There is four shorter (1.93 Å) and two longer (2.00 Å) W–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo(OF)4 by Materials Project

K2Mo(OF)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.80–2.89 Å. There are a spread of K–F bond distances ranging from 2.71–2.98 Å. In the second K site, K is bonded in a 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.86 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.67–3.13 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.71 Å) and two longer (2.01 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 1.99–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two K, one Mo, and one O atom. The O–O bond length is 1.41 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the second F site, F is bonded to three K and one Mo atom to form a mixture of distorted corner and edge-sharing FK3Mo tetrahedra. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rh by Materials Project

K3Rh crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two K3Rh sheets oriented in the (1, 0, 0) direction. there are two inequivalent K sites. In the first K site, K is bonded in a linear geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.10 Å. In the second K site, K is bonded in a water-like geometry to two equivalent Rh atoms. Both K–Rh bond lengths are 3.20 Å. Rh is bonded to six K atoms to form a mixture of edge and corner-sharing RhK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mn by Materials Project

K3Mn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted water-like geometry to two equivalent Mn atoms. Both K–Mn bond lengths are 3.87 Å. In the second K site, K is bonded in a square co-planar geometry to four equivalent Mn atoms. All K–Mn bond lengths are 4.09 Å. Mn is bonded to eight K atoms to form a mixture of distorted edge and corner-sharing MnK8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re by Materials Project

K2Re crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Re atoms. There are four shorter (3.75 Å) and one longer (3.87 Å) K–Re bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Re atoms. There are a spread of K–Re bond distances ranging from 3.73–3.93 Å. In the third K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are two shorter (3.44 Å) and two longer (3.56 Å) K–Re bond lengths. In the fourth K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are a spread of K–Re bond distances ranging from 3.44–3.58 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 9-coordinate geometry to nine K atoms. In the second Re site, Re is bonded in a 9-coordinate geometry to nine K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Tc by Materials Project

K2Tc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are four shorter (3.84 Å) and one longer (3.95 Å) K–Tc bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are a spread of K–Tc bond distances ranging from 3.79–4.05 Å. In the third K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are two shorter (3.51 Å) and two longer (3.64 Å) K–Tc bond lengths. In the fourth K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are a spread of K–Tc bond distances ranging from 3.49–3.70 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms. In the second Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InCl5O by Materials Project

K2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.56 Å. In is bonded in a distorted octahedral geometry to one O and five Cl atoms. The In–O bond length is 2.21 Å. There are a spread of In–Cl bond distances ranging from 2.50–2.66 Å. O is bonded in a single-bond geometry to one In atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one In atom. In the second Cl site, Cl is bonded to four equivalent K and one In atom to form a mixture of distorted edge, corner, and face-sharing ClK4In square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one In atom to form a mixture of distorted edge, corner, and face-sharing ClK4In square pyramids. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one In atom.

36 MATERIALS SCIENCE↗