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Materials Data on Na2W2O5 by Materials Project

Na2W2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.10 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.06 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of W–O bond distances ranging from 1.94–2.10 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of W–O bond distances ranging from 2.03–2.12 Å. In the third W4+ site, W4+ is bonded to four O2- atoms to form corner-sharing WO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of W–O bond distances ranging from 1.97–2.08 Å. In the fourth W4+ site, W4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.92–2.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two W4+ atoms to form distorted ONa4W2 octahedra that share corners with two equivalent ONa4W2 octahedra, corners with four ONa2W2 trigonal pyramids, and edges with two equivalent ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two W4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two W4+ atoms. In the fourth O2- site, O2- is bonded to four Na1+ and two W4+ atoms to form distorted ONa4W2 octahedra that share corners with two equivalent ONa4W2 octahedra, corners with four ONa2W2 trigonal pyramids, and edges with two equivalent ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two W4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two W4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two W4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two W4+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and two W4+ atoms to form distorted ONa2W2 trigonal pyramids that share corners with four ONa4W2 octahedra and corners with two equivalent ONa2W2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 18–81°. In the tenth O2- site, O2- is bonded to two Na1+ and two W4+ atoms to form ONa2W2 trigonal pyramids that share corners with four ONa4W2 octahedra and corners with two equivalent ONa2W2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO4 by Materials Project

Na2WO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent WO4 tetrahedra and edges with six equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. W6+ is bonded to four equivalent O2- atoms to form WO4 tetrahedra that share corners with twelve equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All W–O bond lengths are 1.82 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Al6WO16 by Materials Project

Ca4Al6WO16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one WO4 tetrahedra and corners with six equivalent AlO4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.34 Å) Ca–O bond lengths. W6+ is bonded to four equivalent O2- atoms to form WO4 tetrahedra that share corners with four equivalent CaO4 trigonal pyramids. All W–O bond lengths are 1.81 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent CaO4 trigonal pyramids. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Al6WO16 by Materials Project

Sr4WAl6O16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form SrO7 hexagonal pyramids that share corners with six equivalent SrO7 hexagonal pyramids, a cornercorner with one WO4 tetrahedra, and edges with six equivalent AlO4 tetrahedra. There are a spread of Sr–O bond distances ranging from 2.40–2.73 Å. W6+ is bonded to four equivalent O2- atoms to form WO4 tetrahedra that share corners with four equivalent SrO7 hexagonal pyramids. All W–O bond lengths are 1.81 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent SrO7 hexagonal pyramids. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2WO4 by Materials Project

Tl2WO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All W–O bond lengths are 1.82 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.98 Å. In the third Tl1+ site, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent WO4 tetrahedra. All Tl–O bond lengths are 2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4W11O35 by Materials Project

K4W11O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.66–3.43 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.35 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.11 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.09 Å. There are eleven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of W–O bond distances ranging from 1.77–2.23 Å. In the second W6+ site, W6+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.25 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of W–O bond distances ranging from 1.76–1.88 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.77–2.25 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, corners with two equivalent WO7 pentagonal bipyramids, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.89–2.11 Å. In the seventh W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.76–1.94 Å. In the eighth W6+ site, W6+ is bonded to seven O2- atoms to form corner-sharing WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of W–O bond distances ranging from 1.99–2.17 Å. In the ninth W6+ site, W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.85–2.15 Å. In the tenth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.76–2.41 Å. In the eleventh W6+ site, W6+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.86–2.17 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one K1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one W6+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one O2- atom. The O–O bond length is 1.46 Å. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one W6+, and one O2- atom. The O–O bond length is 1.50 Å. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two W6+, and one O2- atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14WO24 by Materials Project

Bi14WO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid. All W–O bond lengths are 1.82 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.98 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.78 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.86 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.98 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.95 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–3.05 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.02 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.84 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.96 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.95 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one WO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.87 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3W2O17 by Materials Project

KNa3W2O17 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two KNa3W2O17 sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.75 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent WO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Na and one W atom. In the second O site, O is bonded in an L-shaped geometry to one K and one Na atom. In the third O site, O is bonded in a distorted L-shaped geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgWO6 by Materials Project

MgWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent WO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.56 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of W–O bond distances ranging from 1.77–1.88 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the second O site, O is bonded in a linear geometry to one Mg and one W atom. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2Pb6WO12 by Materials Project

WB2Pb6O12 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight equivalent PbO5 square pyramids. There is two shorter (1.82 Å) and two longer (1.83 Å) W–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.01 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with two equivalent PbO5 square pyramids, corners with two equivalent WO4 tetrahedra, and an edgeedge with one PbO5 square pyramid. There are a spread of Pb–O bond distances ranging from 2.22–2.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiWO4 by Materials Project

KLiWO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All K–O bond lengths are 3.50 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent WO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.94 Å) Li–O bond length. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+, one Li1+, and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2WO6 by Materials Project

Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.89 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four equivalent WO4 tetrahedra and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.84 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent NaO5 square pyramids. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded to three Na and one W atom to form edge-sharing ONa3W trigonal pyramids. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiWO5 by Materials Project

KLiWO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.24 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.79–1.84 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Li, and one W atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Li atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Li, and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Li, and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiWO5 by Materials Project

RbLiWO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.31 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Rb and one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Li, and one W atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Li atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Li, and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLiWO4 by Materials Project

CsLiWO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to twelve equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.73 Å. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent WO4 tetrahedra. All Li–O bond lengths are 1.94 Å. W6+ is bonded to four equivalent O2- atoms to form WO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. All W–O bond lengths are 1.81 Å. O2- is bonded in a distorted linear geometry to three equivalent Cs1+, one Li1+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO5 by Materials Project

WO5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two water molecules and one WO4 sheet oriented in the (0, 1, 0) direction. In the WO4 sheet, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent W atoms. In the second O site, O is bonded in a linear geometry to two equivalent W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2BiPWO8 by Materials Project

Rb2Bi(PO4)(WO4) crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.33 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one W6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Role of nitrate and nitrite in the induction of nitrite reductase in leaves of barley seedlings

The role of NO3- and NO2- in the induction of nitrite reductase (NiR) activity in detached leaves of 8-day-old barley (Hordeum vulgare L.) seedlings was investigated. Barley leaves contained 6 to 8 micromoles NO2-/gram fresh weight x hour of endogenous NiR activity when grown in N-free solutions. Supply of both NO2- and NO3- induced the enzyme activity above the endogenous levels (5 and 10 times, respectively at 10 millimolar NO2- and NO3- over a 24 hour period). In NO3(-)-supplied leaves, NiR induction occurred at an ambient NO3- concentration of as low as 0.05 millimolar; however, no NiR induction was found in leaves supplied with NO2- until the ambient NO2- concentration was 0.5 millimolar. Nitrate accumulated in NO2(-)-fed leaves. The amount of NO3- accumulating in NO2(-)-fed leaves induced similar levels of NiR as did equivalent amounts of NO3- accumulating in NO3(-)-fed leaves. Induction of NiR in NO2(-)-fed leaves was not seen until NO3- was detectable (30 nanomoles/gram fresh weight) in the leaves. The internal concentrations of NO3-, irrespective of N source, were highly correlated with the levels of NiR induced. When the reduction of NO3- to NO2- was inhibited by WO4(2-), the induction of NiR was inhibited only partially. The results indicate that in barley leaves in NiR is induced by NO3- directly, i.e. without being reduced to NO2-, and that absorbed NO2- induces the enzyme activity indirectly after being oxidized to NO3- within the leaf.

Non-NASA Center↗