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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↗
DOE OSTI2020

Materials Data on K2TiH2O3F4 by Materials Project

K2TiH2O3F4 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 6-coordinate geometry to one O and five F atoms. The K–O bond length is 2.93 Å. There are a spread of K–F bond distances ranging from 2.68–2.86 Å. In the second K site, K is bonded in a 11-coordinate geometry to one H, six O, and four F atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.73–3.19 Å. There are a spread of K–F bond distances ranging from 2.72–2.97 Å. Ti is bonded to two O and five F atoms to form edge-sharing TiO2F5 pentagonal bipyramids. Both Ti–O bond lengths are 1.90 Å. There are a spread of Ti–F bond distances ranging from 1.91–2.19 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Ti atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Ti atom. In the third O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Ti atom. In the second F site, F is bonded in a 4-coordinate geometry to three K and one Ti atom. In the third F site, F is bonded in a distorted single-bond geometry to two K and one Ti atom. In the fourth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2W2O15 by Materials Project

K2W2O15 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 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.13 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 2.68–3.08 Å. There are two inequivalent W sites. In the first W site, W is bonded to five O atoms to form distorted corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.77–2.12 Å. In the second W site, W is bonded to seven O atoms to form distorted WO7 pentagonal bipyramids that share a cornercorner with one OK2WO tetrahedra and a cornercorner with one WO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 1.81–2.22 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one W atom. In the second O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one W and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the seventh O site, O is bonded in a trigonal planar geometry to one K, one W, and one O atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one W and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a distorted T-shaped geometry to one K, one W, and one O atom. In the tenth O site, O is bonded to two K, one W, and one O atom to form distorted OK2WO tetrahedra that share a cornercorner with one WO7 pentagonal bipyramid. The O–O bond length is 1.35 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one W atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one K and one W atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one K and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Nd4Ge4O17 by Materials Project

K2Nd4Ge4O17 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 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.20 Å. In the second 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 2.65–3.15 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.77 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the third Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.86 Å. In the fourth Ge site, Ge is bonded to four O atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.86 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Nd and one Ge atom. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one Ge atom. In the third O site, O is bonded in a 4-coordinate geometry to three Nd and one Ge atom. In the fourth O site, O is bonded to one K, two Nd, and one O atom to form distorted corner-sharing OKNd2O trigonal pyramids. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to two Nd and one Ge atom. In the sixth O site, O is bonded to two K and two Nd atoms to form distorted OK2Nd2 tetrahedra that share corners with two equivalent OKNd2O trigonal pyramids and an edgeedge with one OK2Nd2 tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one O atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Nd and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Nd and one Ge atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, two Nd, and one Ge atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K, two Nd, and one Ge atom. In the twelfth O site, O is bonded to two K and two Nd atoms to form distorted OK2Nd2 tetrahedra that share corners with two equivalent OKNd2O trigonal pyramids and an edgeedge with one OK2Nd2 tetrahedra. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one K, two Nd, and one Ge atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Nd and one Ge atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Nd, and two Ge atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one K and two Ge atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Nd, and two Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4Ca5(Si6O17)2 by Materials Project

K2Na4Ca5(Si6O17)2 crystallizes in the monoclinic Cm 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 2.66–3.21 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 2.83–3.41 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–O bond distances ranging from 2.43–2.79 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.92 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.67 Å) Na–O bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.71 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.35–2.50 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 CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. 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 equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.60–1.66 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 a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. 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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ca, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Na, and one Si atom. In the seventeenth O site, O is bonded to two Na, one Ca, and one Si atom to form distorted ONa2CaSi tetrahedra that share corners with two equivalent ONa2CaSi tetrahedra and a cornercorner with one ONaCa3 trigonal pyramid. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the nineteenth O site, O is bonded in a see-saw-like geometry to one Na and three Ca atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Na and two equivalent Ca atoms. In the twenty-first O site, O is bonded to one Na and three Ca atoms to form distorted corner-sharing ONaCa3 trigonal pyramids. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Na, two equivalent Ca, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2I3NO12 by Materials Project

K2NO12I3 crystallizes in the orthorhombic P2_12_12_1 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 2.84–3.06 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 2.77–3.12 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the third 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. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoHO3F4 by Materials Project

K2MoHO3F4 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 9-coordinate geometry to two O and seven F atoms. There are one shorter (2.83 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–3.08 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent H, two O, and four F atoms. There are one shorter (3.00 Å) and one longer (3.11 Å) K–H bond lengths. There are one shorter (2.74 Å) and one longer (2.94 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.71–2.84 Å. Mo is bonded in a distorted pentagonal bipyramidal geometry to three O and four F atoms. There is one shorter (1.72 Å) and two longer (1.97 Å) Mo–O bond length. There are a spread of Mo–F bond distances ranging from 2.00–2.09 Å. H is bonded in a distorted water-like geometry to two equivalent K atoms. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. There are four inequivalent F sites. In the first F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the second F site, F is bonded in a 3-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded to three K and one Mo atom to form a mixture of distorted edge and corner-sharing FK3Mo tetrahedra. In the fourth F site, F is bonded in a 1-coordinate geometry to three K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoSe2O11 by Materials Project

K2MoSe2O11 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 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.80 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the fifth O site, O is bonded in a distorted water-like geometry to three K atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the eighth 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 ninth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Mo, and one Se atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one Se 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 three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with two equivalent MoO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.69–2.96 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 2.63–3.33 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 to five O atoms to form distorted MoO5 trigonal bipyramids that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Mo–O bond distances ranging from 1.75–2.12 Å. There are fifteen inequivalent O sites. In the first 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 second O site, O is bonded in a distorted water-like geometry to two equivalent K and one O atom. The O–O bond length is 1.33 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one K and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the seventh 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 eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. 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 distorted T-shaped geometry to two K and one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.33 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one O atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Mo and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KB6H4(OF3)2 by Materials Project

KB4H4(OF2)2(FB1)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boron monofluoride molecules and two KB4H4(OF2)2 clusters. In one of the KB4H4(OF2)2 clusters, K is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. There are a spread of K–F bond distances ranging from 2.69–3.02 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.39 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and two H atoms. In the second O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one K and one B atom. In the second F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the third F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the fourth F site, F is bonded in a single-bond geometry to one K and one B atom. In one of the KB4H4(OF2)2 clusters, K is bonded in a 7-coordinate geometry to three O and four F atoms. There are a spread of K–O bond distances ranging from 2.77–2.86 Å. There are a spread of K–F bond distances ranging from 2.82–3.19 Å. There are four inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the second B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. In the third B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.41 Å. In the fourth B site, B is bonded in a single-bond geometry to one F atom. The B–F bond length is 1.40 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent K and two H atoms. In the second O site, O is bonded in a water-like geometry to one K and two H atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one K and one B atom. In the second F site, F is bonded in a single-bond geometry to one K and one B atom. In the third F site, F is bonded in a single-bond geometry to one K and one B atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na2Ca4Mg15(SiO3)24 by Materials Project

K2Na2Ca4Mg15(SiO3)24 is Esseneite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. In the second K site, K is bonded in a 2-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.64–3.34 Å. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.86 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are two shorter (2.09 Å) and four longer (2.11 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. 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 three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one Na, and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-seventh O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Mg, and one Si atom. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to one Na, one Mg, and one Si atom. In the thirty-fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the thirty-fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-sixth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-seventh O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the thirty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-ninth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the fortieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the forty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, two Mg, and one Si atom. In the forty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Mg, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZrS3O14 by Materials Project

K2ZrS3O14 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 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.09 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.32 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zr atom. In the second O site, O is bonded in a single-bond geometry to one Zr atom. 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 two K and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, 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 2-coordinate geometry to one K, one Zr, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to two K and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CaSi4O15 by Materials Project

K2CaSi4O15 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two K2CaSi4O15 sheets oriented in the (0, 0, 1) direction. 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 2.62–3.04 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 2.76–3.12 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. 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 equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.69 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two K and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca, one Si, and one O atom. The O–O bond length is 1.48 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and one O atom. In the twelfth 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 thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the fifteenth O site, O is bonded in an L-shaped geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cd3(PO4)6 by Materials Project

K4Cd3(PO4)6 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 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 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 2.81–3.14 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 pentagonal pyramids. There are two shorter (2.28 Å) and four longer (2.30 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two Cd, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K 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 Cd, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Cd, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one K and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Cd, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two Cd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GeB4O11 by Materials Project

K2B4GeO11 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 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 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 2.69–3.29 Å. There are four 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 1.37–1.40 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third 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 1.37–1.40 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Ge atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one Ge atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two B atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Differential analysis of incompressibility in neutron-rich nuclei

Both the incompressibility K A of a finite nucleus of mass A and that (K ∞ ) of infinite nuclear matter are fundamentally important for many critical issues in nuclear physics and astrophysics. While some consensus has been reached about K ∞ , accurate theoretical predictions and experimental extractions of K τ characterizing the isospin dependence of K A have been very difficult. We propose a differential approach to extract K τ and K ∞ independently from the K A data of any two nuclei in a given isotope chain. Applying this method to the K A data from isoscalar giant monopole resonances (ISGMR) in even-even Pb, Sn, Cd, and Ca isotopes taken by Garg et al. at the Research Center for Nuclear Physics (RCNP), Osaka University, Japan, we find that the 106 Cd– 116 Cd and 112 Sn– 124 Sn pairs having the largest differences in isospin asymmetries in their respective isotope chains measured so far provide consistently the most accurate up-to-date K τ value of K τ = –616 ± 59 MeV and K τ =–623 ± 86 MeV, respectively, largely independent of the remaining uncertainties of the surface and Coulomb terms in expanding K A , while the K ∞ values extracted from different isotopes chains are all well within the current uncertainty range of the community consensus for K ∞ . Moreover, the size and origin of the “soft Sn puzzle” is studied with respect to the “stiff Pb phenomenon.” Furthermore, it is found that the latter is favored due to a much larger (by ≈ 380 MeV) K τ for Pb isotopes than for Sn isotopes, while K ∞ from analyzing the K A data of Sn isotopes is only about 5 MeV less than that from analyzing the Pb data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Density wavenumber spectrum measurements, synthetic diagnostic development, and tests of quasilinear turbulence modeling in the core of electron-heated DIII-D H-mode plasmas

Abstract Measurements of the turbulent density wavenumber spectrum, δ n ˆ e ( k ⊥ ) , using the Doppler Back-Scattering (DBS) diagnostic are reported from DIII-D H-mode plasmas with electron cyclotron heating as the only auxiliary heating method. These electron-heated plasmas have low collisionality, ν e ∗ < 1 , T e / T i > 1 , and zero injected torque—a regime expected to be relevant for future fusion devices. We probe density fluctuations in the core ( ρ ≈ 0.7) over a broad wavenumber range, 0.5 ⩽ k ⊥ ⩽ 16 cm −1 ( 0.1 ⩽ k ⊥ ρ s ⩽ 5 ), to characterize plasma instabilities and compare with theoretical predictions. We present a novel synthetic DBS diagnostic to relate the back-scattered power spectrum, P s ( k ⊥ ) —which is directly measured by DBS—to the underlying electron density fluctuation spectrum, δ n ˆ e ( k ⊥ ) . The synthetic DBS P s ( k ⊥ ) spectrum is calculated by combining the SCOTTY beam-tracing code with a model δ n ˆ e ( k ⊥ ) predicted either analytically or numerically. In this work we use the quasi-linear code Trapped Gyro-Landau Fluid (TGLF) to approximate the δ n ˆ e ( k ⊥ ) spectrum. We find that TGLF, using the experimental profiles, is capable of closely reproducing the DBS measurements. Both the DBS measurements and the TGLF-DBS synthetic diagnostic show a wavenumber spectrum with variable decay. The measurements show weak decay ( k −0.6 ) for k < 3.5 cm −1 , with k −2.6 at intermediate- k ( 3.5 ⩽ k ⩽ 8.5 cm −1 ), and rapid decay ( k −9.4 ) for k > 8.5 cm −1 . Scans of physics parameters using TGLF suggest that the normalized ∇ T e scale-length, R / L T e , is an important factor for distinguishing microturbulence regimes in these plasmas. A combination of DBS observations and TGLF simulations indicate that fluctuations remain peaked at ITG-scales (low k ) while R / L T e -driven TEM/ETG-type modes (intermediate/high k ) are marginally sub-dominant.

synthetic diagnostics↗
DOE OSTI2020

Materials Data on KBi by Materials Project

KBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c 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 Bi atoms. There are a spread of K–Bi bond distances ranging from 3.64–3.91 Å. In the second K site, K is bonded in a 6-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.67–4.13 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.65–3.92 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six K and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.07 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six K and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗