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DOE OSTI2020

Materials Data on K3Er by Materials Project

K3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Er atoms to form distorted KK8Er4 cuboctahedra that share corners with four equivalent ErK12 cuboctahedra, corners with fourteen equivalent KK8Er4 cuboctahedra, edges with six equivalent ErK12 cuboctahedra, edges with twelve equivalent KK8Er4 cuboctahedra, faces with four equivalent ErK12 cuboctahedra, and faces with sixteen equivalent KK8Er4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.15–4.44 Å. There are two shorter (4.27 Å) and two longer (4.30 Å) K–Er bond lengths. Er is bonded to twelve equivalent K atoms to form ErK12 cuboctahedra that share corners with six equivalent ErK12 cuboctahedra, corners with twelve equivalent KK8Er4 cuboctahedra, edges with eighteen equivalent KK8Er4 cuboctahedra, faces with eight equivalent ErK12 cuboctahedra, and faces with twelve equivalent KK8Er4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAg2SbS3 by Materials Project

KAg2SbS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with four AgS4 tetrahedra, edges with two equivalent KS7 pentagonal bipyramids, and edges with two equivalent AgS4 tetrahedra. There are a spread of K–S bond distances ranging from 3.21–3.49 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.76 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.57–2.59 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent KS7 pentagonal bipyramids and an edgeedge with one AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.60–2.78 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.66 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent KS7 pentagonal bipyramids, edges with two equivalent KS7 pentagonal bipyramids, and an edgeedge with one AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.58–2.70 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.50 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sb–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one K1+, three Ag1+, and one Sb3+ atom to form distorted SKAg3Sb trigonal bipyramids that share corners with two equivalent SK3Ag2Sb octahedra, corners with three equivalent SK2Ag2Sb square pyramids, corners with two equivalent SKAg3Sb trigonal bipyramids, an edgeedge with one SK3Ag2Sb octahedra, an edgeedge with one SK2Ag2Sb square pyramid, and an edgeedge with one SKAg3Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–62°. In the second S2- site, S2- is bonded to three K1+, two Ag1+, and one Sb3+ atom to form distorted SK3Ag2Sb octahedra that share corners with two equivalent SK2Ag2Sb square pyramids, corners with three SKAg3Sb trigonal bipyramids, an edgeedge with one SK3Ag2Sb octahedra, edges with two equivalent SK2Ag2Sb square pyramids, and an edgeedge with one SKAg3Sb trigonal bipyramid. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Ag1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded to one K1+, three Ag1+, and one Sb3+ atom to form distorted SKAg3Sb trigonal bipyramids that share a cornercorner with one SK3Ag2Sb octahedra, a cornercorner with one SK2Ag2Sb square pyramid, corners with two equivalent SKAg3Sb trigonal bipyramids, and an edgeedge with one SKAg3Sb trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fifth S2- site, S2- is bonded to two equivalent K1+, two Ag1+, and one Sb3+ atom to form SK2Ag2Sb square pyramids that share corners with two equivalent SK3Ag2Sb octahedra, corners with four SKAg3Sb trigonal bipyramids, edges with two equivalent SK3Ag2Sb octahedra, an edgeedge with one SK2Ag2Sb square pyramid, and an edgeedge with one SKAg3Sb trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–104°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Ag1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4UO5 by Materials Project

K4UO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with two equivalent UO6 octahedra, edges with three equivalent UO6 octahedra, and edges with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of K–O bond distances ranging from 2.67–3.14 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share a cornercorner with one KO6 octahedra, corners with three equivalent UO6 octahedra, edges with two equivalent UO6 octahedra, and edges with five KO6 octahedra. The corner-sharing octahedra tilt angles range from 2–24°. There are a spread of K–O bond distances ranging from 2.67–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.87 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.37 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four KO6 octahedra, edges with four equivalent UO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.70 Å) and four longer (2.76 Å) K–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with five KO6 octahedra, an edgeedge with one UO6 octahedra, and edges with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of U–O bond distances ranging from 2.04–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent U6+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPbI3 by Materials Project

KPbI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.80–4.01 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.12–3.35 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a rectangular see-saw-like geometry to one K1+ and three equivalent Pb2+ atoms. In the second I1- site, I1- is bonded to three equivalent K1+ and two equivalent Pb2+ atoms to form distorted IK3Pb2 trigonal bipyramids that share corners with six equivalent IK4Pb square pyramids, edges with four equivalent IK4Pb square pyramids, and edges with four equivalent IK3Pb2 trigonal bipyramids. In the third I1- site, I1- is bonded to four equivalent K1+ and one Pb2+ atom to form distorted IK4Pb square pyramids that share corners with four equivalent IK4Pb square pyramids, corners with six equivalent IK3Pb2 trigonal bipyramids, edges with four equivalent IK4Pb square pyramids, and edges with four equivalent IK3Pb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaCl3 by Materials Project

K2NaCl3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five equivalent KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–Cl bond distances ranging from 3.04–3.23 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent KCl6 octahedra, corners with four equivalent NaCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.12 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–K bond lengths are 3.04 Å. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–Na bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg14BO15 by Materials Project

KMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.26–2.77 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–O bond distances ranging from 1.97–2.28 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Mg–O bond distances ranging from 1.98–2.33 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with seven MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fifth Mg site, Mg is bonded in a square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with six MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.37 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.08–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.05–2.25 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mg–O bond distances ranging from 1.95–2.42 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.49 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four OKMg5 octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OKMg5 octahedra, a cornercorner with one OMg5 square pyramid, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with five OK2Mg4 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with nine OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to two equivalent K and four Mg atoms to form OK2Mg4 octahedra that share corners with four OMg6 octahedra and edges with six OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O site, O is bonded in a square co-planar geometry to four Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with ten OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, four Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with ten OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GeTe3 by Materials Project

K3GeTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing KTe6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Te bond distances ranging from 3.53–3.93 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.59–3.79 Å. In the third K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted edge, face, and corner-sharing KTe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of K–Te bond distances ranging from 3.46–3.79 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.69 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded to six K1+ and one Ge3+ atom to form a mixture of distorted edge, face, and corner-sharing TeK6Ge pentagonal bipyramids. In the third Te2- site, Te2- is bonded to six K1+ and one Ge3+ atom to form a mixture of distorted edge, face, and corner-sharing TeK6Ge pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Actinide arene-metalates: ion pairing effects on the electronic structure of unsupported uranium–arenide sandwich complexes

Addition of [UI 2 (THF) 3 (μ-OMe)] 2 ·THF (2·THF) to THF solutions containing 6 equiv. of K[C 14 H 10 ] generates the heteroleptic dimeric complexes [K(18-crown-6)(THF) 2 ] 2 [U(η 6 -C 14 H 10 )(η 4 -C 14 H 10 )(μ-OMe)] 2 ·4THF (1 18C6 ·4THF) and {[K(THF) 3 ][U(η 6 -C 14 H 10 )(η 4 -C 14 H 10 )(μ-OMe)]} 2 (1 THF ) upon crystallization of the products in THF in the presence or absence of 18-crown-6, respectively. Both 1 18C6 ·4THF and 1 THF are thermally stable in the solid-state at room temperature; however, after crystallization, they become insoluble in THF or DME solutions and instead gradually decompose upon standing. X-ray diffraction analysis reveals 1 18C6 ·4THF and 1 THF to be structurally similar, possessing uranium centres sandwiched between bent anthracenide ligands of mixed tetrahapto and hexahapto ligation modes. Yet, the two complexes are distinguished by the close contact potassium-arenide ion pairing that is seen in 1 THF but absent in 1 18C6 ·4THF, which is observed to have a significant effect on the electronic characteristics of the two complexes. Structural analysis, SQUID magnetometry data, XANES spectral characterization, and computational analyses are generally consistent with U(IV) formal assignments for the metal centres in both 1 18C6 ·4THF and 1 THF , though noticeable differences are detected between the two species. For instance, the effective magnetic moment of 1 THF (3.74 μ B ) is significantly lower than that of 1 18C6 ·4THF (4.40 μ B ) at 300 K. Furthermore, the XANES data shows the U L III -edge absorption energy for 1 THF to be 0.9 eV higher than that of 1 18C6 ·4THF, suggestive of more oxidized metal centres in the former. Of note, CASSCF calculations on the model complex {[U(η 6 -C 14 H 10 )(η 4 -C 14 H 10 )(μ-OMe)] 2 } 2– (1*) shows highly polarized uranium–arenide interactions defined by π-type bonds where the metal contributions are primarily comprised by the 6d-orbitals (7.3 ± 0.6%) with minor participation from the 5f-orbitals (1.5 ± 0.5%). These unique complexes provide new insights into actinide–arenide bonding interactions and show the sensitivity of the electronic structures of the uranium atoms to coordination sphere effects.

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

Materials Data on K6Fe2O5 by Materials Project

K6Fe2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form distorted edge-sharing KO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.62–2.82 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.88 Å) and two longer (3.18 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.01 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.13 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.95 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2S2O5 by Materials Project

K2S2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.74–3.00 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.27 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a water-like geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.51 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4N2O5 by Materials Project

K4N2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted edge-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.60–3.06 Å. In the second K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.62 Å) and two longer (3.03 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.02 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNO3 by Materials Project

KNO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form a mixture of distorted corner and edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.78–2.95 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBC3N3F by Materials Project

KBC3N3F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KBC3N3F sheet oriented in the (0, 1, 0) direction. K1+ is bonded to six N3- and one F1- atom to form distorted edge-sharing KN6F pentagonal bipyramids. There are a spread of K–N bond distances ranging from 2.98–3.14 Å. The K–F bond length is 2.89 Å. B3+ is bonded in a single-bond geometry to one F1- atom. The B–F bond length is 1.43 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. F1- is bonded in a distorted single-bond geometry to one K1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PdN2(ClO2)2 by Materials Project

K2PdN2(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to five O2- and three equivalent Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.88–3.12 Å. There are a spread of K–Cl bond distances ranging from 3.18–3.23 Å. Pd2+ is bonded in a distorted square co-planar geometry to two equivalent N3+ and two equivalent Cl1- atoms. Both Pd–N bond lengths are 2.06 Å. Both Pd–Cl bond lengths are 2.33 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N3+ atom. Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeP2 by Materials Project

KPTeP crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four phosphine molecules and one KPTe framework. In the KPTe framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing KTe4 trigonal pyramids. There are a spread of K–Te bond distances ranging from 3.66–3.74 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of K–Te bond distances ranging from 3.53–3.88 Å. There are two inequivalent P+0.50+ sites. In the first P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. In the second P+0.50+ site, P+0.50+ is bonded in a single-bond geometry to one Te2- atom. The P–Te bond length is 2.50 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five K1+ and one P+0.50+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four K1+ and one P+0.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn(H2Br)3 by Materials Project

KZnH4Br3H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one KZnH4Br3 framework. In the KZnH4Br3 framework, K1+ is bonded to six Br1- atoms to form a mixture of distorted corner and edge-sharing KBr6 pentagonal pyramids. There are a spread of K–Br bond distances ranging from 3.45–3.76 Å. Zn2+ is bonded in a trigonal planar geometry to three Br1- atoms. There are two shorter (2.34 Å) and one longer (2.39 Å) Zn–Br bond lengths. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one Br1- atom. The H–Br bond length is 2.38 Å. In the second H site, H is bonded in a distorted bent 120 degrees geometry to one H and one Br1- atom. The H–H bond length is 1.10 Å. The H–Br bond length is 2.77 Å. In the third H site, H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.84 Å. In the fourth H site, H is bonded in a linear geometry to two H atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to one K1+, one Zn2+, and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeGe3Se8 by Materials Project

K2FeGe3Se8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent FeSe4 tetrahedra, corners with six GeSe4 tetrahedra, an edgeedge with one FeSe4 tetrahedra, and edges with two GeSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.38–3.93 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.00 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.97 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.98 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent KSe7 pentagonal bipyramids and corners with four GeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.37–2.47 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four GeSe4 tetrahedra and an edgeedge with one KSe7 pentagonal bipyramid. There are a spread of Fe–Se bond distances ranging from 2.37–2.48 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.44 Å. In the fourth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, corners with two equivalent FeSe4 tetrahedra, and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.48 Å. In the fifth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. In the sixth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, corners with two equivalent FeSe4 tetrahedra, and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.47 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Fe2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiP3HO9 by Materials Project

K2LiP3HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, and edges with two PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 3.09 Å. There are a spread of K–O bond distances ranging from 2.62–3.12 Å. Li1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 1.87–1.95 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent KO8 hexagonal bipyramids, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. H1+ is bonded in a distorted single-bond geometry to one K1+ and one Li1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P+4.67+ atom.

36 MATERIALS SCIENCE↗