Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “K edge”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Materials Data on K3Re by Materials Project

K3Re 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 12-coordinate geometry to four equivalent K and four equivalent Re atoms. All K–K bond lengths are 3.87 Å. All K–Re bond lengths are 3.87 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Re atoms to form distorted KK8Re4 cuboctahedra that share corners with four equivalent KK8Re4 cuboctahedra, corners with eight equivalent ReK12 cuboctahedra, edges with eight equivalent KK8Re4 cuboctahedra, faces with four equivalent KK8Re4 cuboctahedra, and faces with six equivalent ReK12 cuboctahedra. All K–Re bond lengths are 4.04 Å. Re is bonded to twelve K atoms to form ReK12 cuboctahedra that share corners with four equivalent ReK12 cuboctahedra, corners with eight equivalent KK8Re4 cuboctahedra, edges with eight equivalent ReK12 cuboctahedra, faces with four equivalent ReK12 cuboctahedra, and faces with six equivalent KK8Re4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3H4 by Materials Project

KNa3H4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent KH6 octahedra and edges with twelve equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.56 Å. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent KH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.56 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Na1+ atoms to form HNa6 octahedra that share corners with six equivalent HNa6 octahedra and edges with twelve HK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All H–Na bond lengths are 2.56 Å. In the third H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCeS2 by Materials Project

CeKS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent CeS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.26 Å. Ce3+ is bonded to six equivalent S2- atoms to form CeS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent CeS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ce–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing SK3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiS2 by Materials Project

KBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.24 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Bi–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SK3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6BiH3(Cl2F)4 by Materials Project

K6BiH3(Cl2F)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share edges with two equivalent BiCl6 octahedra and edges with four equivalent KCl6 octahedra. There are two shorter (3.09 Å) and four longer (3.31 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to six Cl1- and two equivalent F1- atoms. There are two shorter (3.25 Å) and four longer (3.35 Å) K–Cl bond lengths. Both K–F bond lengths are 2.73 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share edges with six equivalent KCl6 octahedra. All Bi–Cl bond lengths are 2.74 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted ClK6 octahedra that share corners with three equivalent ClK6 octahedra, corners with six equivalent ClK4Bi square pyramids, edges with nine equivalent ClK4Bi square pyramids, and a faceface with one ClK6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi square pyramids that share corners with two equivalent ClK6 octahedra, corners with seven equivalent ClK4Bi square pyramids, edges with three equivalent ClK6 octahedra, and edges with five equivalent ClK4Bi square pyramids. The corner-sharing octahedral tilt angles are 37°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaTe2 by Materials Project

KLaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent LaTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent LaTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All K–Te bond lengths are 3.59 Å. La3+ is bonded to six equivalent Te2- atoms to form LaTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent LaTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All La–Te bond lengths are 3.25 Å. Te2- is bonded to three equivalent K1+ and three equivalent La3+ atoms to form a mixture of corner and edge-sharing TeK3La3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYbS2 by Materials Project

KYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.24 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Yb–S bond lengths are 2.81 Å. S2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing SK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTlO2 by Materials Project

KTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent TlO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All K–O bond lengths are 2.76 Å. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tl–O bond lengths are 2.36 Å. O2- is bonded to three equivalent K1+ and three equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OK3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KYS2 by Materials Project

KYS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.22 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Y–S bond lengths are 2.78 Å. S2- is bonded to three equivalent K1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SK3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSi2Hg by Materials Project

KHgSi2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. K is bonded in a distorted body-centered cubic geometry to four equivalent Hg and ten Si atoms. All K–Hg bond lengths are 3.13 Å. There are four shorter (3.13 Å) and six longer (3.61 Å) K–Si bond lengths. Hg is bonded to four equivalent K and four equivalent Si atoms to form distorted HgK4Si4 tetrahedra that share corners with four equivalent SiK4 tetrahedra, edges with six equivalent SiK4 tetrahedra, and edges with twelve equivalent HgK4Si4 tetrahedra. All Hg–Si bond lengths are 3.13 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent K atoms to form SiK4 tetrahedra that share corners with four equivalent HgK4Si4 tetrahedra, corners with twelve equivalent SiK4 tetrahedra, and edges with six equivalent HgK4Si4 tetrahedra. In the second Si site, Si is bonded in a 10-coordinate geometry to six equivalent K and four equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2Bi2O7 by Materials Project

KBa2Bi2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.15 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.09 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. There are five inequivalent O sites. In the first O site, O is bonded to one K, four equivalent Ba, and one Bi atom to form distorted OKBa4Bi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four equivalent K, one Ba, and one Bi atom to form distorted OK4BaBi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O site, O is bonded to four Ba and two equivalent Bi atoms to form distorted OBa4Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the fifth O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twenty-two OKBa4Bi octahedra, edges with four equivalent OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdS2 by Materials Project

KGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–S bond lengths are 3.21 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Gd–S bond lengths are 2.80 Å. S2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KDyO2 by Materials Project

KDyO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent DyO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.82 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Dy–O bond lengths are 2.32 Å. O2- is bonded to three equivalent K1+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing OK3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na3InO4 by Materials Project

K2Na3InO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.82–3.15 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent InO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent KO6 octahedra, edges with two equivalent NaO4 tetrahedra, edges with two equivalent InO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of K–O bond distances ranging from 2.83–2.97 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent KO6 octahedra, corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one KO6 octahedra, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, edges with two equivalent KO6 octahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent KO6 octahedra, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–O bond distances ranging from 2.09–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Na1+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCl2 by Materials Project

KNaCl2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All K–Cl bond lengths are 3.13 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with six equivalent KCl6 octahedra, and edges with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Na–Cl bond lengths are 2.91 Å. Cl1- is bonded to three equivalent K1+ and three equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK3Na3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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 KClO3 by Materials Project

KClO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.21 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted corner and edge-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a 2-coordinate geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.50 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗