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DOE OSTI2020

Materials Data on K3Dy by Materials Project

K3Dy is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Dy atoms to form distorted KK8Dy4 cuboctahedra that share corners with twelve equivalent KK8Dy4 cuboctahedra, edges with eight equivalent KK8Dy4 cuboctahedra, edges with eight equivalent DyK12 cuboctahedra, faces with four equivalent DyK12 cuboctahedra, and faces with ten equivalent KK8Dy4 cuboctahedra. There are four shorter (4.12 Å) and four longer (4.42 Å) K–K bond lengths. All K–Dy bond lengths are 4.42 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Dy atoms. All K–Dy bond lengths are 4.12 Å. Dy is bonded to twelve K atoms to form DyK12 cuboctahedra that share corners with four equivalent DyK12 cuboctahedra, edges with eight equivalent DyK12 cuboctahedra, edges with sixteen equivalent KK8Dy4 cuboctahedra, faces with four equivalent DyK12 cuboctahedra, and faces with eight equivalent KK8Dy4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Hf by Materials Project

K3Hf is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Hf atoms to form distorted KK8Hf4 cuboctahedra that share corners with twelve equivalent KK8Hf4 cuboctahedra, edges with eight equivalent KK8Hf4 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with ten equivalent KK8Hf4 cuboctahedra. There are four shorter (4.07 Å) and four longer (4.23 Å) K–K bond lengths. All K–Hf bond lengths are 4.23 Å. In the second K site, K is bonded in a distorted square co-planar geometry to eight equivalent K and four equivalent Hf atoms. All K–Hf bond lengths are 4.07 Å. Hf is bonded to twelve K atoms to form HfK12 cuboctahedra that share corners with four equivalent HfK12 cuboctahedra, edges with eight equivalent HfK12 cuboctahedra, edges with sixteen equivalent KK8Hf4 cuboctahedra, faces with four equivalent HfK12 cuboctahedra, and faces with eight equivalent KK8Hf4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbO3 by Materials Project

KSbO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.66 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.93 Å) K–O bond lengths. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OK2Sb2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH8O4F by Materials Project

(K(H2O)4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrofluoric acid molecules and one K(H2O)4 sheet oriented in the (0, 0, 1) direction. In the K(H2O)4 sheet, K1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of K–O bond distances ranging from 2.76–2.82 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSiO3 by Materials Project

KSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All K–O bond lengths are 2.60 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.84 Å. O is bonded to four equivalent K and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OK4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAlH3 by Materials Project

KAlH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent H atoms to form KH12 cuboctahedra that share corners with twelve equivalent KH12 cuboctahedra, faces with six equivalent KH12 cuboctahedra, and faces with eight equivalent AlH6 octahedra. All K–H bond lengths are 2.82 Å. Al is bonded to six equivalent H atoms to form AlH6 octahedra that share corners with six equivalent AlH6 octahedra and faces with eight equivalent KH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–H bond lengths are 1.99 Å. H is bonded to four equivalent K and two equivalent Al atoms to form a mixture of distorted edge, corner, and face-sharing HK4Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO3 by Materials Project

KTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All K–O bond lengths are 2.91 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.06 Å. O is bonded to four equivalent K and two equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing OK4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPbO3 by Materials Project

KPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent PbO6 octahedra. All K–O bond lengths are 3.08 Å. Pb is bonded to six equivalent O atoms to form PbO6 octahedra that share corners with six equivalent PbO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–O bond lengths are 2.18 Å. O is bonded to four equivalent K and two equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing OK4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZnO3 by Materials Project

KZnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent ZnO6 octahedra. All K–O bond lengths are 2.89 Å. Zn is bonded to six equivalent O atoms to form ZnO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.04 Å. O is bonded to four equivalent K and two equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing OK4Zn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2025

MSU IETC ML for Modbus (AN EDGE)

This study explores machine learning for decoding Modbus RTU data using K-Nearest Neighbors (KNN) models. An initial KNN model trained on 8,000 packets achieved 95.15% accuracy. Although ML improves generalization, accuracy still falls short of deterministic methods. These findings have implications for Modbus traffic analysis, intrusion detection in industrial networks, and adaptive error correction in real-time monitoring systems. By refining ML-based decoding, future work could enable more efficient anomaly detection and predictive maintenance in industrial automation and cybersecurity applications.

Communication Protocol↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.48 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.22–3.48 Å. There are six inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn4 by Materials Project

KIn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to sixteen In atoms. There are eight shorter (3.80 Å) and eight longer (4.06 Å) K–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent K and eight In atoms to form a mixture of distorted face, edge, and corner-sharing InK4In8 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.51 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent K and five In atoms. The In–In bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ThO3 by Materials Project

K2ThO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four ThO6 octahedra, edges with four ThO6 octahedra, and edges with eight KO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of K–O bond distances ranging from 2.70–3.06 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. All K–O bond lengths are 2.77 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four ThO6 octahedra, edges with four ThO6 octahedra, and edges with eight KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of K–O bond distances ranging from 2.66–3.03 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with nine KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are four shorter (2.35 Å) and two longer (2.37 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with nine KO6 octahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are two shorter (2.35 Å) and four longer (2.36 Å) Th–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Th4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Th4+ atoms. In the third O2- site, O2- is bonded to four K1+ and two Th4+ atoms to form a mixture of distorted corner and edge-sharing OK4Th2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuCl3 by Materials Project

K2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with four equivalent KCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight KCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent KCl7 pentagonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.20–3.30 Å. In the second K1+ site, K1+ is bonded to seven Cl1- atoms to form distorted KCl7 pentagonal bipyramids that share corners with six KCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten KCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of K–Cl bond distances ranging from 3.16–3.27 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four KCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven KCl7 pentagonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.33–2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cu1+ atoms. In the second Cl1- site, Cl1- is bonded to five K1+ and one Cu1+ atom to form distorted edge-sharing ClK5Cu octahedra. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuBr3 by Materials Project

K2CuBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Br1- atoms to form distorted KBr7 pentagonal bipyramids that share corners with four equivalent KBr7 pentagonal bipyramids, corners with three equivalent CuBr4 tetrahedra, edges with eight KBr7 pentagonal bipyramids, edges with three equivalent CuBr4 tetrahedra, and faces with two equivalent KBr7 pentagonal bipyramids. There are a spread of K–Br bond distances ranging from 3.35–3.46 Å. In the second K1+ site, K1+ is bonded to seven Br1- atoms to form distorted KBr7 pentagonal bipyramids that share corners with six KBr7 pentagonal bipyramids, a cornercorner with one CuBr4 tetrahedra, edges with ten KBr7 pentagonal bipyramids, and edges with four equivalent CuBr4 tetrahedra. There are a spread of K–Br bond distances ranging from 3.30–3.48 Å. Cu1+ is bonded to four Br1- atoms to form CuBr4 tetrahedra that share corners with four KBr7 pentagonal bipyramids, corners with two equivalent CuBr4 tetrahedra, and edges with seven KBr7 pentagonal bipyramids. There are a spread of Cu–Br bond distances ranging from 2.46–2.55 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded to five K1+ and one Cu1+ atom to form distorted edge-sharing BrK5Cu octahedra. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to five K1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4NaCl5 by Materials Project

K4NaCl5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–Cl bond distances ranging from 3.03–3.19 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five KCl6 octahedra, and edges with twelve KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of K–Cl bond distances ranging from 3.14–3.25 Å. In the third K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of K–Cl bond distances ranging from 3.03–3.19 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 KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.92 Å) and four longer (3.14 Å) Na–Cl bond lengths. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five K1+ and one Na1+ atom to form a mixture of corner and edge-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Cl1- site, Cl1- is bonded to two K1+ and four equivalent Na1+ atoms to form ClK2Na4 octahedra that share corners with six ClK6 octahedra and edges with twelve ClK5Na octahedra. The corner-sharing octahedral tilt angles are 0°. The Cl–K bond length is 3.03 Å. In the third Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK2Na4 octahedra and edges with twelve ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form a mixture of corner and edge-sharing ClK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cl–Na bond lengths are 3.14 Å. In the fifth Cl1- site, Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with six ClK2Na4 octahedra and edges with twelve ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cl–K bond distances ranging from 3.14–3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn3 by Materials Project

KIn3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to fourteen In atoms. There are a spread of K–In bond distances ranging from 3.39–3.94 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent K and four equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InK4In4 tetrahedra. All In–In bond lengths are 3.39 Å. In the second In site, In is bonded in a 12-coordinate geometry to six equivalent K and eight equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3W by Materials Project

K3W is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent W atoms. All K–K bond lengths are 3.99 Å. All K–W bond lengths are 3.99 Å. In the second K site, K is bonded to eight equivalent K and four equivalent W atoms to form distorted KK8W4 cuboctahedra that share corners with four equivalent KK8W4 cuboctahedra, corners with eight equivalent WK12 cuboctahedra, edges with eight equivalent KK8W4 cuboctahedra, faces with four equivalent KK8W4 cuboctahedra, and faces with six equivalent WK12 cuboctahedra. All K–W bond lengths are 4.18 Å. W is bonded to twelve K atoms to form WK12 cuboctahedra that share corners with four equivalent WK12 cuboctahedra, corners with eight equivalent KK8W4 cuboctahedra, edges with eight equivalent WK12 cuboctahedra, faces with four equivalent WK12 cuboctahedra, and faces with six equivalent KK8W4 cuboctahedra.

36 MATERIALS SCIENCE↗