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DOE OSTI2020

Materials Data on P2W9O31 by Materials Project

W9P2O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent W+5.78+ sites. In the first W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the second W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the third W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.88–2.00 Å. In the fourth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the fifth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the sixth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the seventh W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the eighth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the ninth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. In the tenth W+5.78+ site, W+5.78+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.78+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.78+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a linear geometry to two W+5.78+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Li5(WO3)10 by Materials Project

Na4Li5(WO3)10 is Orthorhombic Perovskite-derived structured and 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 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.12 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.02 Å. In the fourth 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 2.58–2.76 Å. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.18–2.73 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.81 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.64 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.68 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.76 Å. There are ten inequivalent W+5.10+ sites. In the first W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the second W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of W–O bond distances ranging from 1.88–2.08 Å. In the third W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.92–2.09 Å. In the fourth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fifth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. In the sixth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the seventh W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the eighth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the ninth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.88–2.07 Å. In the tenth W+5.10+ site, W+5.10+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two W+5.10+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.10+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two W+5.10+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two W+5.10+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.10+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, and two W+5.10+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to two W+5.10+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two W+5.10+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.10+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two W+5.10+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two W+5.10+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and two W+5.10+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted square pyramidal geometry to three Na1+ and two W+5.10+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two W+5.10+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Li1+, and two W+5.10+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Li1+, and two W+5.10+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Li1+, and two W+5.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2W11C4 by Materials Project

W11Ni2C4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are ten inequivalent W sites. In the first W site, W is bonded in a 1-coordinate geometry to eleven W, one Ni, and one C atom. There are a spread of W–W bond distances ranging from 2.66–3.00 Å. The W–Ni bond length is 2.61 Å. The W–C bond length is 2.69 Å. In the second W site, W is bonded to twelve W atoms to form WW12 cuboctahedra that share corners with four equivalent CNi2W4 octahedra, faces with two equivalent WW12 cuboctahedra, and faces with four equivalent CNiW5 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of W–W bond distances ranging from 2.61–2.99 Å. In the third W site, W is bonded in a 2-coordinate geometry to two equivalent W and two Ni atoms. Both W–W bond lengths are 2.61 Å. There are one shorter (2.59 Å) and one longer (2.64 Å) W–Ni bond lengths. In the fourth W site, W is bonded in a 2-coordinate geometry to two equivalent W and two equivalent Ni atoms. Both W–W bond lengths are 2.57 Å. Both W–Ni bond lengths are 2.61 Å. In the fifth W site, W is bonded to twelve W atoms to form distorted WW12 cuboctahedra that share edges with six CNi2W4 octahedra and faces with three WW12 cuboctahedra. There are a spread of W–W bond distances ranging from 2.90–3.01 Å. In the sixth W site, W is bonded in a distorted bent 150 degrees geometry to two W and two C atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) W–C bond lengths. In the seventh W site, W is bonded in a 2-coordinate geometry to two W and two equivalent C atoms. Both W–C bond lengths are 2.12 Å. In the eighth W site, W is bonded in a 2-coordinate geometry to three W and two C atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) W–C bond lengths. In the ninth W site, W is bonded in a distorted bent 150 degrees geometry to three W and two equivalent C atoms. Both W–C bond lengths are 2.14 Å. In the tenth W site, W is bonded in a 3-coordinate geometry to two W and three C atoms. There are one shorter (2.02 Å) and two longer (2.18 Å) W–C bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted T-shaped geometry to two equivalent W and three C atoms. There is one shorter (1.86 Å) and two longer (2.09 Å) Ni–C bond length. In the second Ni site, Ni is bonded in a 3-coordinate geometry to two W and three C atoms. There is one shorter (1.94 Å) and two longer (2.04 Å) Ni–C bond length. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent W and three C atoms. There is one shorter (1.90 Å) and two longer (2.05 Å) Ni–C bond length. There are four inequivalent C sites. In the first C site, C is bonded in a 1-coordinate geometry to four W and one Ni atom. In the second C site, C is bonded in a trigonal planar geometry to three Ni atoms. In the third C site, C is bonded to five W and one Ni atom to form CNiW5 octahedra that share corners with six CNiW5 octahedra, edges with two equivalent WW12 cuboctahedra, and a faceface with one WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–45°. In the fourth C site, C is bonded to four W and two Ni atoms to form CNi2W4 octahedra that share corners with two equivalent WW12 cuboctahedra, corners with six CNiW5 octahedra, and edges with two equivalent WW12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb(WBr3)5 by Materials Project

W5Br12SbBr3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four antimony tribromide molecules and two W5Br12 ribbons oriented in the (0, 1, 0) direction. In each W5Br12 ribbon, there are ten inequivalent W+3.60+ sites. In the first W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.60–2.65 Å. In the second W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.66 Å. In the third W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.71 Å. In the fourth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.55–2.66 Å. In the fifth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.73 Å. In the sixth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.59–2.66 Å. In the seventh W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.67 Å. In the eighth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form edge-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.54–2.66 Å. In the ninth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.57–2.70 Å. In the tenth W+3.60+ site, W+3.60+ is bonded to five Br1- atoms to form a mixture of edge and corner-sharing WBr5 square pyramids. There are a spread of W–Br bond distances ranging from 2.56–2.72 Å. There are twenty-four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to three W+3.60+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the third Br1- site, Br1- is bonded in a 10-coordinate geometry to three W+3.60+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the seventh Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the ninth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the tenth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to two W+3.60+ atoms. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the thirteenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two W+3.60+ atoms. In the fourteenth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W+3.60+ atoms. In the fifteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+3.60+ atoms. In the sixteenth Br1- site, Br1- is bonded in a 4-coordinate geometry to three W+3.60+ atoms. In the seventeenth Br1- site, Br1- is bonded in a 5-coordinate geometry to three W+3.60+ atoms. In the eighteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the nineteenth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twentieth Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twenty-first Br1- site, Br1- is bonded in a 2-coordinate geometry to two W+3.60+ atoms. In the twenty-second Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the twenty-third Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom. In the twenty-fourth Br1- site, Br1- is bonded in a single-bond geometry to one W+3.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na14(WO3)19 by Materials Project

Na14(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.79 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. All Na–O bond lengths are 2.79 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.79 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.83 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) Na–O bond lengths. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.80 Å. There are eleven inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of W–O bond distances ranging from 1.97–2.07 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) W–O bond lengths. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.97 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted edge and corner-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the tenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eleventh O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the twelfth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the thirteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the seventeenth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the nineteenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted face, edge, and corner-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP4(W2O7)8 by Materials Project

BaP4(W2O7)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight WO6 octahedra and edges with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. There are eight inequivalent W+5.62+ sites. In the first W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.89–2.04 Å. In the second W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with five WO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.83–2.19 Å. In the third W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the fourth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with four WO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the fifth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.86–2.06 Å. In the sixth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. In the seventh W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with five WO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the eighth W+5.62+ site, W+5.62+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one BaO8 hexagonal bipyramid, corners with four WO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of W–O bond distances ranging from 1.81–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one BaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–41°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.62+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one W+5.62+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two W+5.62+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.62+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.62+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mg11(WO4)12 by Materials Project

Li5Mg11(WO4)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.20–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.18–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.16–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent MgO6 octahedra, corners with six WO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.19–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six WO4 tetrahedra and faces with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.09 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Mg–O bond distances ranging from 2.03–2.25 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six WO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. There are eight inequivalent W+5.75+ sites. In the first W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–64°. There are a spread of W–O bond distances ranging from 1.85–1.92 Å. In the second W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MgO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the third W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the fourth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of W–O bond distances ranging from 1.87–1.92 Å. In the fifth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of W–O bond distances ranging from 1.79–1.86 Å. In the sixth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four MgO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the seventh W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five MgO6 octahedra and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. In the eighth W+5.75+ site, W+5.75+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are a spread of W–O bond distances ranging from 1.89–1.91 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one W+5.75+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one W+5.75+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one W+5.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one W+5.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one W+5.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one W+5.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8(WO3)19 by Materials Project

Na8(WO3)19 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.76 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.80 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Na–O bond lengths. There are ten inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of W–O bond distances ranging from 1.87–2.05 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the fifth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the sixth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are five shorter (1.95 Å) and one longer (2.06 Å) W–O bond lengths. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (2.02 Å) W–O bond length. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (1.95 Å) W–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and 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 linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent W atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two equivalent W atoms. In the eighth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the ninth O site, O is bonded to four Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to four equivalent Na and two equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner and edge-sharing ONa4W2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the nineteenth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twentieth O site, O is bonded to four equivalent Na and two W atoms to form a mixture of distorted corner, edge, and face-sharing ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W17O47 by Materials Project

W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.96–2.18 Å. In the second W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.93–2.11 Å. In the fifth W+5.53+ site, W+5.53+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixth W+5.53+ site, W+5.53+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.03 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- 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 1.89–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W+5.53+ and three O2- atoms. There is one shorter (1.43 Å) and two longer (1.97 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one W+5.53+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe74W13 by Materials Project

W13Fe74 is alpha-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are six inequivalent W sites. In the first W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.51–3.00 Å. In the second W site, W is bonded in a 3-coordinate geometry to one W and fifteen Fe atoms. The W–W bond length is 2.86 Å. There are a spread of W–Fe bond distances ranging from 2.51–2.98 Å. In the third W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.52–2.99 Å. In the fourth W site, W is bonded in a 3-coordinate geometry to one W and fifteen Fe atoms. The W–W bond length is 2.86 Å. There are a spread of W–Fe bond distances ranging from 2.51–2.98 Å. In the fifth W site, W is bonded in a 3-coordinate geometry to sixteen Fe atoms. There are a spread of W–Fe bond distances ranging from 2.52–3.00 Å. In the sixth W site, W is bonded in a 12-coordinate geometry to four W and twelve Fe atoms. There are two shorter (2.76 Å) and ten longer (2.77 Å) W–Fe bond lengths. There are twenty-three inequivalent Fe sites. In the first Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.77 Å. In the second Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe8W4 cuboctahedra, and faces with eleven FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.60 Å. In the third Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.76 Å. In the fourth Fe site, Fe is bonded to four W and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.62 Å. In the fifth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe8W4 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.76 Å. In the sixth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six equivalent FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.76 Å. In the seventh Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.77 Å. In the eighth Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe8W4 cuboctahedra, and faces with eleven FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.33–2.62 Å. In the ninth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.76 Å. In the tenth Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share corners with six FeFe9W3 cuboctahedra, edges with eight FeFe9W3 cuboctahedra, faces with eleven FeFe9W3 cuboctahedra, and a faceface with one FeFe12W4 tetrahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.77 Å. In the eleventh Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share corners with six FeFe8W4 cuboctahedra, a cornercorner with one FeFe12W4 tetrahedra, edges with eight FeFe9W3 cuboctahedra, and faces with eleven FeFe9W3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.62 Å. In the twelfth Fe site, Fe is bonded to four W and twelve Fe atoms to form a mixture of distorted corner and face-sharing FeFe12W4 tetrahedra. In the thirteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the fourteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.68 Å. In the fifteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the sixteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.68 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.55–2.69 Å. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.68 Å. In the nineteenth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.68 Å. In the twentieth Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. Both Fe–Fe bond lengths are 2.69 Å. In the twenty-first Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. The Fe–Fe bond length is 2.55 Å. In the twenty-second Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms. The Fe–Fe bond length is 2.55 Å. In the twenty-third Fe site, Fe is bonded in a 1-coordinate geometry to two W and eleven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaP2W7O25 by Materials Project

NaW7P2O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.93 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–24°. There are a spread of W–O bond distances ranging from 1.83–2.05 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the third W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of W–O bond distances ranging from 1.90–2.08 Å. In the fourth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of W–O bond distances ranging from 1.82–2.15 Å. In the fifth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. In the sixth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of W–O bond distances ranging from 1.81–2.09 Å. In the seventh W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.57+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one W+5.57+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W15I47 by Materials Project

W5I18W10I29 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two W10I29 ribbons oriented in the (0, 0, 1) direction and two W5I18 ribbons oriented in the (0, 0, 1) direction. In each W10I29 ribbon, there are five inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.80–2.83 Å. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.84 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.90 Å. In the fourth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the fifth W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.76–2.87 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to three W+3.13+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 3.02 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.01 Å. In the seventh I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to three W+3.13+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two W+3.13+ atoms. In the twelfth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the thirteenth I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourteenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the fifteenth I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In each W5I18 ribbon, there are three inequivalent W+3.13+ sites. In the first W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are three shorter (2.82 Å) and two longer (2.84 Å) W–I bond lengths. In the second W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.77–2.89 Å. In the third W+3.13+ site, W+3.13+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.89 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 11-coordinate geometry to two W+3.13+ atoms. In the second I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms. In the third I1- site, I1- is bonded in a 12-coordinate geometry to two W+3.13+ atoms. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 3.11 Å. In the fifth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.85 Å. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one W+3.13+ and one I1- atom. The I–I bond length is 2.98 Å. In the eighth I1- site, I1- is bonded in a distorted linear geometry to two equivalent I1- atoms. In the ninth I1- site, I1- is bonded in a single-bond geometry to one W+3.13+ atom. In the tenth I1- site, I1- is bonded in a 10-coordinate geometry to three W+3.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(WO3)6 by Materials Project

Ge(WO3)6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There is one shorter (1.94 Å) and five longer (1.95 Å) W–O bond length. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of W–O bond distances ranging from 1.86–2.11 Å. In the third W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of W–O bond distances ranging from 1.87–2.10 Å. In the fourth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the fifth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of W–O bond distances ranging from 1.86–2.11 Å. In the sixth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. In the seventh W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. In the eighth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of W–O bond distances ranging from 1.92–2.10 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Ge–O bond lengths are 1.89 Å. In the second Ge4+ site, Ge4+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Ge–O bond lengths are 1.89 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+5.33+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+5.33+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7V(W3O19)2 by Materials Project

Na7V(W3O19)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Na–O bond distances ranging from 2.28–2.49 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.95 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. In the seventh 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 2.34–2.56 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.32 Å. There are six inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.78–2.23 Å. In the second W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one NaO5 square pyramid and edges with two WO6 octahedra. There are a spread of W–O bond distances ranging from 1.79–2.24 Å. In the third W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one NaO5 square pyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.77–2.20 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.21 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.78–2.22 Å. In the sixth W site, W is bonded to six O atoms to form distorted WO6 octahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. There are thirty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one V and two W atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Na, one V, and one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a water-like geometry to two Na atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Na and one W atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a trigonal pyramidal geometry to one V and three W atoms. In the fourteenth O site, O is bonded in a water-like geometry to two W atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one W atom. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and one O atom. In the seventeenth O site, O is bonded in a T-shaped geometry to two Na and one O atom. The O–O bond length is 1.33 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two W atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to one Na, one V, and three W atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one W atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Na and two O atoms. In the twenty-fourth O site, O is bonded in a single-bond geometry to one W atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Na and two W atoms. In the twenty-sixth O site, O is bonded in a trigonal non-coplanar geometry to one Na and two W atoms. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Na and one W atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one V and two W atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to two Na atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to two Na and one W atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one V, and one W atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one W atom. In the thirty-sixth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P(W3O10)2 by Materials Project

P(W3O10)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of W–O bond distances ranging from 1.87–2.00 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the third W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fifth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the sixth W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of W–O bond distances ranging from 1.89–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–26°. All P–O bond lengths are 1.54 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.83+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one W+5.83+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.83+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W+5.83+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two W+5.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP2W7O25 by Materials Project

KW7P2O25 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.88 Å. There are seven inequivalent W+5.57+ sites. In the first W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.95–2.08 Å. In the second W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of W–O bond distances ranging from 1.84–2.06 Å. In the third W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. In the fourth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of W–O bond distances ranging from 1.81–2.11 Å. In the fifth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the sixth W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.83–2.07 Å. In the seventh W+5.57+ site, W+5.57+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two W+5.57+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.57+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.57+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one W+5.57+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.57+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(W3O10)6 by Materials Project

Bi(W3O10)6 is beta Polonium structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Bi(W3O10)6 clusters. there are six inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.72–2.64 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.40 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.38 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.27 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the sixth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.25 Å. Bi is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Bi–O bond lengths are 2.18 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a single-bond geometry to one W atom. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a single-bond geometry to one W atom. In the tenth O site, O is bonded in a single-bond geometry to one W atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. 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 bent 150 degrees geometry to two equivalent W atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three W and one Bi atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP4(WO4)8 by Materials Project

KP4(WO4)8 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.32 Å. There are six inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. In the third W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of W–O bond distances ranging from 1.86–2.06 Å. In the fourth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of W–O bond distances ranging from 1.81–2.06 Å. In the fifth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the sixth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W+5.38+, and one P5+ atom.

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