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DOE OSTI2020

Materials Data on K3Pm by Materials Project

K3Pm is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight equivalent K and four equivalent Pm atoms to form distorted KK8Pm4 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, corners with fourteen KK8Pm4 cuboctahedra, edges with six equivalent PmK12 cuboctahedra, edges with twelve equivalent KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with sixteen KK8Pm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.23–4.44 Å. There are two shorter (4.31 Å) and two longer (4.33 Å) K–Pm bond lengths. In the second K site, K is bonded to eight K and four equivalent Pm atoms to form distorted KK8Pm4 cuboctahedra that share corners with four equivalent PmK12 cuboctahedra, corners with fourteen KK8Pm4 cuboctahedra, edges with six equivalent PmK12 cuboctahedra, edges with twelve KK8Pm4 cuboctahedra, faces with four equivalent PmK12 cuboctahedra, and faces with sixteen KK8Pm4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.22–4.43 Å. There are two shorter (4.31 Å) and two longer (4.33 Å) K–Pm bond lengths. Pm is bonded to twelve K atoms to form PmK12 cuboctahedra that share corners with six equivalent PmK12 cuboctahedra, corners with twelve KK8Pm4 cuboctahedra, edges with eighteen KK8Pm4 cuboctahedra, faces with eight equivalent PmK12 cuboctahedra, and faces with twelve KK8Pm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi3Ca7Ti2(Si6O19)2 by Materials Project

KLi3Ca7Ti2(Si6O19)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 3.12–3.25 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the third Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. There are eight inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.48 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.47 Å. In the fifth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.49 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with five CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.42–2.48 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.97 Å) Ti–O bond length. There are twelve 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 TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. 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 a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the ninth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the tenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the fifteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the eighteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-first O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the twenty-fourth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the twenty-seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Si atom. In the thirtieth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ti, and one Si atom. In the thirty-sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the thirty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the thirty-eighth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuTeO7 by Materials Project

K2CuTeO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 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 2.80–3.30 Å. Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K, one Cu, and one Te atom. In the second O site, O is bonded in a distorted L-shaped geometry to two K, one Cu, and one Te atom. In the third O site, O is bonded in a 2-coordinate geometry to three K, one Cu, and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one Te atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a 4-coordinate geometry to four K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(PbCl4)2 by Materials Project

K3(PbCl4)2 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.20–3.25 Å. In the second K site, K is bonded to six Cl atoms to form KCl6 octahedra that share edges with four KCl6 octahedra and edges with four PbCl6 octahedra. There are a spread of K–Cl bond distances ranging from 3.08–3.28 Å. In the third K site, K is bonded to six Cl atoms to form KCl6 octahedra that share corners with six equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with four PbCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of K–Cl bond distances ranging from 3.15–3.25 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.85–2.98 Å. In the second Pb site, Pb is bonded to six Cl atoms to form PbCl6 octahedra that share edges with two equivalent PbCl6 octahedra and edges with six KCl6 octahedra. There are a spread of Pb–Cl bond distances ranging from 2.72–2.82 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to three K and one Pb atom. In the second Cl site, Cl is bonded to three K and one Pb atom to form corner-sharing ClK3Pb trigonal pyramids. In the third Cl site, Cl is bonded in a rectangular see-saw-like geometry to two K and two Pb atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to one K and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TaO2F7 by Materials Project

K3TaO2F7 crystallizes in the orthorhombic Pnma 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 F atoms. There are two shorter (2.63 Å) and two longer (2.71 Å) K–F bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.00 Å. There are a spread of K–F bond distances ranging from 2.51–3.19 Å. Ta is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O and five F atoms. Both Ta–O bond lengths are 2.12 Å. There are a spread of Ta–F bond distances ranging from 1.92–1.95 Å. O is bonded in a 3-coordinate geometry to one K, one Ta, and one O atom. The O–O bond length is 1.35 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent K and one Ta atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom. In the third F site, F is bonded to four K atoms to form a mixture of distorted edge and corner-sharing FK4 trigonal pyramids. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Ta atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Ta atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr by Materials Project

K2Zr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six equivalent K and five equivalent Zr atoms to form a mixture of face and corner-sharing KK6Zr5 trigonal bipyramids. There are four shorter (4.26 Å) and two longer (4.32 Å) K–K bond lengths. There are a spread of K–Zr bond distances ranging from 3.79–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight K and six equivalent Zr atoms. Both K–K bond lengths are 3.93 Å. There are four shorter (4.26 Å) and two longer (4.31 Å) K–Zr bond lengths. Zr is bonded in a 5-coordinate geometry to eleven K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2Na4Ti8Mn(Si8O33)2 by Materials Project

K4Na4Ba2Ti8Mn(Si8O33)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.77–3.15 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 2.64–3.07 Å. Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.94 Å. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.86–2.97 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.05 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four SiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent TiO6 octahedra. There is two shorter (1.66 Å) and four longer (2.04 Å) Mn–O bond length. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. 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 corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Na, one Ba, and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Na atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ti, one Mn, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Ti atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Ba, one Ti, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two equivalent Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Si atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K, one Ba, and two equivalent Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Si atoms. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ti and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Al3OF12 by Materials Project

K3Al3OF12 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.57–2.78 Å. In the second K site, K is bonded in a 11-coordinate geometry to one O and ten F atoms. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.99–3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Al–F bond distances ranging from 1.78–1.88 Å. In the second Al site, Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–F bond distances ranging from 1.77–1.87 Å. O is bonded in a single-bond geometry to one K atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third F site, F is bonded in a bent 150 degrees geometry to one K and two Al atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Al atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one K and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SIO7 by Materials Project

K2SO7I is Zircon-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.13 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 2.70–3.20 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a 1-coordinate geometry to three K and one I atom. The O–I bond length is 1.82 Å. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. I is bonded in a distorted trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoO2F5 by Materials Project

K2MoO2F5 crystallizes in the monoclinic C2/m 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 three O and five F atoms. There are one shorter (2.94 Å) and two longer (3.04 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.66–3.04 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 2.91–3.07 Å. Mo is bonded in an octahedral geometry to one O and five F atoms. The Mo–O bond length is 1.72 Å. There are a spread of Mo–F bond distances ranging from 1.99–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form distorted edge-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMoO4 by Materials Project

KMoO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.70–2.91 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 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 1.76–2.10 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.36 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the second O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Mo atoms. In the third O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three K and one Mo atom. In the eighth O site, O is bonded in a water-like geometry to two K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Probing the Electronic Structure of a Thorium Nitride Complex by Solid-State 15N NMR Spectroscopy

The solid-state 15N NMR powder spectra of the thorium nitride complex, [K(18-crown-6)(THF)2][(R2N)3Th(m-15N)(Th(NR2)3] ([K][1-15N], R = SiMe3), and the thorium amide complex, [Th(NR2)3(15NH2)] (2-15N) were recorded. The spectrum for [K][1-15N] represents the first reported solid-state 15N NMR data for an actinide nitride complex. The experimentally measured tensor spans are 847 ppm for [K][1-15N] and 237 ppm for 2-15N. Both shielding tensors exhibit a near-zero asymmetry parameter, which for [K][1-15N] is consistent with a local rotational symmetry of its 15N-labelled nitride ligand. For 2-15N, the lack of asymmetry can be rationalized by a quasi-free Th-NH2 bond rotation in the solid-state. DFT calculations overestimate the tensor span somewhat for [K][1-15N], but provide isotropic shifts in good agreement with both the solid-state and solution values for both complexes. Natural localized molecular orbital (NLMO) analyses of the nuclear shielding reveal that the larger tensor span in [K][1-15N] vs. 2-15N is primarily a consequence of more pronounced covalency of the N-Th bonds, and large spin-orbit coupling due to significant Th 5f orbital contribution to those bonds, impacting the principal components of the shielding tensor perpendicular to the Th-N-Th axis. Overall, our analysis confirms the involvement of the 5f orbitals in Th-N multiple bonds, and further demonstrates the value of solid-state NMR spectroscopy for interrogating actinide-ligand bonding.

actinides, covalent bonding, Nuclear Magnetic Reso↗
DOE OSTI2021

The CH(X 2 Π) + H 2 O reaction: two transition state kinetics

he reaction of ground state methylidyne (CH) with water vapor (H 2 O) is theoretically re-investigated using high-level coupled cluster computations in combination with semi-classical transition state theory (SCTST) and two-dimensional master equation simulations. Insertion of CH into a H–O bond of H 2 O over a submerged barrier via a well-skipping mechanism yielding solely H and CH 2 O is characterized. The reaction kinetics is effectively determined by the formation of a pre-reaction van der Waals complex (PRC, HC—OH 2 ) and its subsequent isomerization to activated CH 2 OH in competition with PRC re-dissociation. The tunneling effects are found to be minor, while variational effects in the PRC → CH 2 OH step are negligible. The calculated rate coefficient k ( T ) is nearly pressure-independent, but strongly depends on temperature with pronounced down-up behavior: a high value of 2 x 10 -10 cm 3 s -1 at 50 K, followed by a fairly steep decrease down to 8 × 10 -12 cm 3 s -1 at 900 K, but increasing again to 5 × 10 -11 cm 3 s -1 at 3500 K. Over the T-range of this work, k ( T ) can be expressed as: k ( T , P = 0) = 2.31 × 10 -11 ( T /300 K) -1.615 exp(-38.45/ T ) cm 3 s -1 for T = 50-400 K k ( T , P = 0) = 1.15 × 10 -12 ( T /300 K) 0.8637 exp(892.6/ T ) cm 3 s -1 for T = 400-1000 K k ( T , P = 0) = 4.57 × 10 -15 ( T /300 K) 3.375 exp(3477.4/ T ) cm 3 s -1 for T = 1000–3500 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Metal (hydr)oxide surface precipitates and their effects on potassium sorption

Surface precipitation has been shown to occur on rapid time scales in clay and metal oxide mineral systems. The formation of surface precipitates is hypothesized to present new potential sorption sites for potassium (K), where K can become incorporated into newly formed interlayer spaces (e.g., between tetrahedral–octahedral–tetrahedral stacked sheets). The objective of this study is to determine the effects of newly formed mineral surface precipitates on K sorption. Potassium adsorption experiments were conducted by utilizing Al 2 O 3 and SiO 2 sorbents in the presence of various cations (magnesium, zinc, and nickel) that helped to catalyze the formation of surface precipitates. Dissolved concentrations of elements were monitored via inductively coupled plasma optical emission spectrometry (ICP-OES). Solids were characterized via X-ray diffraction (XRD), and K surface complexation was analyzed via X-ray absorption near edge structure (XANES) spectroscopy. X-ray diffraction analysis indicated bayerite, layered double hydroxides (LDH), and silicated LDH were formed as reaction products, thus creating new surface sites for potential K adsorption. The presence of Si increased K adsorption perhaps due to its role in the formation of LDH surface precipitates. When the differences between observed and theoretical surface area normalized K sorption densities were averaged, a 31% increase in K adsorption was observed in the presence of Si. XANES analysis indicated that the binding mechanism of K to Si is different than that of K to Al, perhaps due to the presence of inner-sphere complexation of K to Al-oxide. Samples reacted for one month versus one week yielded more intense XANES post-edge peaks which indicated that the K sorption complex changes over time. Altogether, our findings provide novel insights into the mechanisms of K fixation in soil and has high implication in providing improved K fertilizer recommendation to growers.

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

Materials Data on K5Pb24 by Materials Project

K5Pb24 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to one K and twelve Pb atoms. The K–K bond length is 3.96 Å. There are a spread of K–Pb bond distances ranging from 3.58–3.98 Å. In the second K site, K is bonded in a 12-coordinate geometry to four equivalent K and twelve equivalent Pb atoms. All K–Pb bond lengths are 4.07 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted single-bond geometry to one K and five equivalent Pb atoms. There are a spread of Pb–Pb bond distances ranging from 3.19–3.65 Å. In the second Pb site, Pb is bonded in a 12-coordinate geometry to four K and eight Pb atoms. There are one shorter (3.39 Å) and two longer (3.54 Å) Pb–Pb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2 by Materials Project

K2Cs is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of four cesium molecules and one K framework. In the K framework, there are two inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six equivalent K atoms. All K–K bond lengths are 4.55 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six K atoms. There are two shorter (4.50 Å) and two longer (4.57 Å) K–K bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCO3 by Materials Project

KCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.21 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 2.65–3.30 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.43 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.25–1.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three 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 in a distorted single-bond geometry to three K and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Li3I2O13 by Materials Project

K9Li3O13I2 crystallizes in the hexagonal P-62c 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 six O atoms. There are a spread of K–O bond distances ranging from 2.63–2.86 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.74 Å) and two longer (2.89 Å) K–O bond lengths. 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 2.78–3.18 Å. Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Li–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent K atoms. 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 6-coordinate geometry to four K, one Li, and one I atom. The O–I bond length is 1.92 Å. I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗