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DOE OSTI2020

Materials Data on K3P3O10 by Materials Project

K3P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.68–3.07 Å. In the second K site, K is bonded in a 5-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.21 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.34 Å. There are three inequivalent P sites. In the first P site, P is bonded in a bent 120 degrees geometry to two O atoms. Both P–O bond lengths are 1.51 Å. In the second P site, P is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.50 Å) and one longer (1.51 Å) P–O bond length. In the third P site, P is bonded in a bent 120 degrees geometry to two O atoms. Both P–O bond lengths are 1.50 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K and two O atoms. The O–O bond length is 1.34 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2AlB5O14 by Materials Project

K2AlB5O14 crystallizes in the monoclinic P2_1 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 eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B site, B is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.47 Å) and one longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one K atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the sixth O site, O is bonded in a water-like geometry to two K atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Al, and one B atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NbO3F5 by Materials Project

K2NbO3F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.91–3.04 Å. There are a spread of K–F bond distances ranging from 2.60–2.94 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.89–3.11 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.79–3.18 Å. Nb is bonded in a pentagonal bipyramidal geometry to two O and five F atoms. Both Nb–O bond lengths are 1.97 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Nb atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Nb atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6InAs3 by Materials Project

K6InAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.34–3.61 Å. In the second K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with four KKAs4 tetrahedra and edges with four KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.37–3.64 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.63 Å. In the fourth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.36–3.47 Å. In the fifth K1+ site, K1+ is bonded to one K1+ and four As3- atoms to form a mixture of distorted edge and corner-sharing KKAs4 tetrahedra. The K–K bond length is 3.50 Å. There are a spread of K–As bond distances ranging from 3.36–3.73 Å. In the sixth K1+ site, K1+ is bonded to four As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.49–3.63 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four As3- atoms. The K–K bond length is 3.44 Å. There are a spread of K–As bond distances ranging from 3.41–3.81 Å. In the eighth K1+ site, K1+ is bonded to one K1+ and four As3- atoms to form a mixture of distorted edge and corner-sharing KKAs4 tetrahedra. The K–K bond length is 3.49 Å. There are a spread of K–As bond distances ranging from 3.38–3.72 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to two K1+ and four As3- atoms. The K–K bond length is 3.44 Å. There are a spread of K–As bond distances ranging from 3.40–3.78 Å. In the tenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.65 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.93 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.86 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.65–2.70 Å. In the second In3+ site, In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.65–2.69 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to eight K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Re-evaluation of rate constants for the reaction N 2 H 4 (+ M) $^→_←$ NH 2 + NH 2 (+ M)

Rate constants for the dissociation/recombination reaction N 2 H 4 (+ M) $^→_←$ NH 2 + NH 2 (+ M) are determined by a combination of quantum-chemical calculations and statistical unimolecular rate theory. Between 1100 and 2500 K, limiting low-pressure rate constants for hydrazine dissociation in the bath gas Ar of k 0 = [Ar] 6.1 × 10 20 (T/1000 K) –7.3 exp (-34490 K/T) cm 3 mol –1 s –1 , limiting high-pressure rate constants of k ∞ = 7.6 × 10 16 (T/1000 K) –1.0 exp(-33600 K/T) s –1 , and center broadening factors of the falloff curves (between 1100 and 1600 K in Ar) of F cent = 0.71 exp(- T/1460 K) + 0.29 exp(- T/21 K) + exp(-13400 K/T) were calculated. Using equilibrium constants K C = 1.7 × 10 3 (T/1000 K) –1.5 exp(-33,460 K/T) mol cm –3 , between 300 and 600 K limiting low-pressure rate constants for the reverse recombination of NH 2 radicals in the bath gas N 2 of k rec,0 = [N 2 ] 4.4 × 10 20 (T/400 K) –6.9 exp (-1630 K/T) cm 6 mol –2 s –1 , limiting high-pressure rate constants of k rec,∞ = 4.4 × 10 13 (T/1000 K) 0.44 exp(-140 K/T) cm 3 mol -1 s –1 , and center broadening factors (between 300 and 600 K in N 2 ) of F cent = exp(- T/1130 K) + exp (-10340 K/T) were obtained. A comparison with experimental results for hydrazine dissociation from the literature suggests incomplete falloff extrapolations toward k ∞ and experimental problems in the determination of k 0 at temperatures above about 1600 K. Finally, implications of the present re-evaluated rate constants for the modeling of high temperature ammonia oxidation kinetics are discussed, showing an only small influence of their precise values on the overall properties of the process.

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

Materials Data on K4LiIO6 by Materials Project

K4LiO6I crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.23 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.64–3.00 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.54–2.91 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–2.99 Å. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 7-coordinate geometry to five K, one Li, and one I atom. The O–I bond length is 1.94 Å. In the second O site, O is bonded in a 6-coordinate geometry to four K, one Li, and one I atom. The O–I bond length is 1.93 Å. In the third O site, O is bonded in a 5-coordinate geometry to three K, one Li, and one I atom. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to four K, one Li, and one I atom. The O–I bond length is 1.95 Å. In the fifth O site, O is bonded to four K and one I atom to form distorted corner-sharing OK4I trigonal bipyramids. The O–I bond length is 1.92 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to five K and one I atom. The O–I bond length is 1.91 Å. I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4CO6 by Materials Project

K4CO6 crystallizes in the triclinic P1 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 O atoms. There are a spread of K–O bond distances ranging from 2.69–3.00 Å. In the second K site, K is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.55–2.93 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.59–3.10 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–2.78 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one C atom. In the second O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the sixth O site, O is bonded to four K and one O atom to form corner-sharing OK4O square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ti2H2O5F8 by Materials Project

K4Ti2H2O5F8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 11-coordinate geometry to one H, three O, and seven F atoms. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. There are a spread of K–F bond distances ranging from 2.68–3.28 Å. In the second K site, K is bonded in a 9-coordinate geometry to one H, four O, and four F atoms. The K–H bond length is 2.93 Å. There are a spread of K–O bond distances ranging from 2.74–3.02 Å. There are a spread of K–F bond distances ranging from 2.66–2.88 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.91 Å) and one longer (1.92 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.16 Å. H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.97 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K, one Ti, and one O atom. In the third O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent K and two equivalent Ti atoms. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Ti atom. In the third F site, F is bonded to three K and one Ti atom to form distorted edge-sharing FK3Ti tetrahedra. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H3Pd by Materials Project

K3PdH3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Pd and five H atoms. The K–Pd bond length is 3.18 Å. There are a spread of K–H bond distances ranging from 2.72–2.85 Å. In the second K site, K is bonded to one Pd and four H atoms to form distorted KH4Pd trigonal bipyramids that share corners with two equivalent PdK4H2 octahedra and a cornercorner with one KH4Pd trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. The K–Pd bond length is 3.10 Å. There are two shorter (2.66 Å) and two longer (2.70 Å) K–H bond lengths. In the third K site, K is bonded in a 5-coordinate geometry to one Pd and four H atoms. The K–Pd bond length is 3.47 Å. There are a spread of K–H bond distances ranging from 2.75–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.69 Å. In the second Pd site, Pd is bonded to four K and two equivalent H atoms to form PdK4H2 octahedra that share corners with ten HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. Both Pd–H bond lengths are 1.69 Å. In the third Pd site, Pd is bonded to four equivalent K and two equivalent H atoms to form PdK4H2 octahedra that share corners with eight equivalent HK6 octahedra, corners with two equivalent KH4Pd trigonal bipyramids, and edges with two equivalent HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 83–85°. Both Pd–H bond lengths are 1.68 Å. There are four inequivalent H sites. In the first H site, H is bonded to five K and one Pd atom to form HK5Pd octahedra that share a cornercorner with one PdK4H2 octahedra, corners with five HK5Pd octahedra, edges with two equivalent PdK4H2 octahedra, and faces with two equivalent HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent K and one Pd atom. In the third H site, H is bonded in a distorted trigonal planar geometry to two K and one Pd atom. In the fourth H site, H is bonded to six K atoms to form HK6 octahedra that share corners with six PdK4H2 octahedra, corners with eight HK5Pd octahedra, and a faceface with one HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 18–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe3(PO6)2 by Materials Project

KFe3(PO6)2 crystallizes in the triclinic P1 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 eight O atoms. There are a spread of K–O bond distances ranging from 2.77–3.23 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.73–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.77–2.17 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.78–2.16 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.74–2.16 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two K, one Fe, and one P atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnHOF6 by Materials Project

K2SnHOF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.88–3.24 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.83 Å. There are a spread of K–F bond distances ranging from 2.65–2.86 Å. In the third K site, K is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.81 Å. There are a spread of K–F bond distances ranging from 2.63–2.86 Å. Sn is bonded in an octahedral geometry to six F atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. O is bonded in a single-bond geometry to two K and one H atom. There are six inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two K and one Sn atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two K and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K16Tl22Pd by Materials Project

K16PdTl22 crystallizes in the trigonal R32 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 seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.65–4.09 Å. In the second K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.57–4.17 Å. In the third K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.82–4.20 Å. In the fourth K site, K is bonded in a distorted hexagonal planar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.84–4.27 Å. Pd is bonded in a distorted trigonal bipyramidal geometry to eleven Tl atoms. There are a spread of Pd–Tl bond distances ranging from 2.76–3.34 Å. There are six inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted single-bond geometry to three equivalent K, one Pd, and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are three shorter (3.23 Å) and three longer (3.52 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 1-coordinate geometry to four K, one Pd, and four equivalent Tl atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Tl–Tl bond lengths. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. There are two shorter (3.14 Å) and two longer (3.26 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.30 Å. In the sixth Tl site, Tl is bonded in a 1-coordinate geometry to six K, one Pd, and four Tl atoms. The Tl–Tl bond length is 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MgFe(SiO3)8 by Materials Project

K2MgFe(SiO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form distorted KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.35 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.04–3.26 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.30 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three SiO4 tetrahedra, and edges with three KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and edges with three KO12 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Si atom. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mo2O15 by Materials Project

K2Mo2O15 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2Mo2O15 sheet oriented in the (0, 1, 0) direction. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.75–3.12 Å. In the second K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.65–3.23 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.01 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K and one Mo atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and two Mo atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3RhCl6O by Materials Project

K3RhOCl6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.47 Å. In the second K site, K is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The K–O bond length is 2.82 Å. There are a spread of K–Cl bond distances ranging from 3.02–3.43 Å. In the third K site, K is bonded in a 1-coordinate geometry to one O and eight Cl atoms. The K–O bond length is 2.85 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.80 Å. Rh is bonded in an octahedral geometry to six Cl atoms. There are a spread of Rh–Cl bond distances ranging from 2.36–2.40 Å. O is bonded in a water-like geometry to two K atoms. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to three K and one Rh atom. In the second Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh square pyramids that share corners with four equivalent ClK4Rh square pyramids, corners with three equivalent ClK4Rh trigonal bipyramids, edges with two equivalent ClK5Rh octahedra, an edgeedge with one ClK4Rh square pyramid, an edgeedge with one ClK4Rh trigonal bipyramid, a faceface with one ClK5Rh octahedra, a faceface with one ClK4Rh square pyramid, and a faceface with one ClK4Rh trigonal bipyramid. In the third Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh square pyramids that share corners with two equivalent ClK5Rh octahedra, corners with four equivalent ClK4Rh square pyramids, a cornercorner with one ClK4Rh trigonal bipyramid, an edgeedge with one ClK5Rh octahedra, an edgeedge with one ClK4Rh square pyramid, edges with two equivalent ClK4Rh trigonal bipyramids, a faceface with one ClK5Rh octahedra, a faceface with one ClK4Rh square pyramid, and a faceface with one ClK4Rh trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–44°. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to four K and one Rh atom. In the fifth Cl site, Cl is bonded to five K and one Rh atom to form distorted ClK5Rh octahedra that share corners with four equivalent ClK5Rh octahedra, corners with two equivalent ClK4Rh square pyramids, corners with four equivalent ClK4Rh trigonal bipyramids, edges with three ClK4Rh square pyramids, an edgeedge with one ClK4Rh trigonal bipyramid, and faces with two ClK4Rh square pyramids. The corner-sharing octahedra tilt angles range from 46–49°. In the sixth Cl site, Cl is bonded to four K and one Rh atom to form distorted ClK4Rh trigonal bipyramids that share corners with four equivalent ClK5Rh octahedra, corners with four ClK4Rh square pyramids, corners with two equivalent ClK4Rh trigonal bipyramids, an edgeedge with one ClK5Rh octahedra, edges with three ClK4Rh square pyramids, edges with two equivalent ClK4Rh trigonal bipyramids, and faces with two ClK4Rh square pyramids. The corner-sharing octahedra tilt angles range from 1–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeP4O15 by Materials Project

K2FeP4O15 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.71–3.35 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.82–3.30 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–31°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. In the second 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 2.67–3.16 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.23 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 2.62–3.29 Å. In the fifth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.86 Å. In the seventh 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 2.56–3.28 Å. In the eighth 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 2.68–3.05 Å. In the ninth 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 2.70–3.14 Å. In the tenth 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 2.65–3.11 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the twelfth 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 2.65–3.12 Å. In the thirteenth 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 2.69–3.06 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.83 Å. In the fifteenth 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 2.58–3.13 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.86 Å. In the seventeenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.87 Å. In the eighteenth 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 2.63–3.18 Å. There are eighteen inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.14–2.19 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the sixth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the seventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the eighth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the ninth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Bi–O bond distances ranging from 2.10–2.20 Å. In the tenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. In the eleventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the twelfth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the thirteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. In the fourteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the fifteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the sixteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the seventeenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the eighteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifteenth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twentieth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-second O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-ninth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the thirty-third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the forty-second O2- site, O2-

36 MATERIALS SCIENCE↗