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DOE OSTI2020

Materials Data on K9(WO3)20 by Materials Project

K9(WO3)20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the third K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.83–3.29 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share faces with eight WO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.81 Å. There are twelve inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of W–O bond distances ranging from 1.88–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of W–O bond distances ranging from 1.90–1.98 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 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.02 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 0–30°. There are a spread of W–O bond distances ranging from 1.93–2.04 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 a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.89–1.99 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 a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.05 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 a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.90–2.06 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 a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of W–O bond distances ranging from 1.89–2.05 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the twelfth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one K and two W atoms. In the second O site, O is bonded in a linear geometry to one K and two W atoms. In the third O site, O is bonded in a linear geometry to one K and two W atoms. In the fourth O site, O is bonded in a linear geometry to two W atoms. In the fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the sixth O site, O is bonded in a linear geometry to one K and two W atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the ninth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the tenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to one K and two W atoms. 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 2-coordinate geometry to two K and two W atoms. In the fifteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the sixteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two K and two W atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-first O site, O is bonded in a linear geometry to two W atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the thirtieth O site, O is bonded in a linear geometry to one K and two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Si92 by Materials Project

K15Si92 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.32–3.41 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.31–3.41 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fifth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the sixth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the seventh K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. Both Si–Si bond lengths are 2.39 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.34 Å. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.33 Å. In the nineteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twentieth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na17(ZnSn2)4 by Materials Project

K7Na17(ZnSn2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 4.11 Å. The K–Zn bond length is 3.40 Å. There are a spread of K–Sn bond distances ranging from 3.65–4.01 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 3.73 Å. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.66–4.01 Å. In the third K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.42 Å. There are a spread of K–Sn bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and three Sn atoms. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.67–4.08 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–3.87 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. There are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.07 Å. There are one shorter (3.34 Å) and one longer (3.43 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.06 Å. There are one shorter (3.28 Å) and one longer (3.42 Å) Na–Sn bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.08 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.90 Å. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.27–3.73 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.22 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.20 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.54 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.67 Å. The Na–Zn bond length is 3.23 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.49 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.21 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.84 Å. The Na–Zn bond length is 3.11 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.41 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.12 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.42 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to one Na and three Sn atoms. The Na–Na bond length is 3.60 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.39 Å. In the fourteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.34–3.44 Å. In the fifteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the sixteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.43 Å. In the seventeenth Na site, Na is bonded in a 12-coordinate geometry to two K, six Na, and four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.58–3.86 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Zn–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the third Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three K, six Na, and one Zn atom. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to two K, six Na, and one Zn atom. In the seventh Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Tl3O by Materials Project

K5Tl3O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the second K site, K is bonded in a single-bond geometry to two Tl and one O atom. Both K–Tl bond lengths are 3.62 Å. The K–O bond length is 2.54 Å. In the third K site, K is bonded in a water-like geometry to two Tl and two equivalent O atoms. Both K–Tl bond lengths are 4.03 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) K–O bond lengths. In the fourth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the fifth K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the sixth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.87 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. In the seventh K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the eighth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.88 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.19 Å. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.11 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. In the fourth Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. There are two inequivalent O sites. In the first O site, O is bonded to six K atoms to form edge-sharing OK6 octahedra. In the second O site, O is bonded in an octahedral geometry to six K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(FeO4)2 by Materials Project

K9(FeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the second K site, K is bonded to six O atoms to form distorted KO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. In the third K site, K is bonded to four O atoms to form distorted KO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO5 trigonal bipyramids. There are two shorter (2.63 Å) and two longer (2.76 Å) K–O bond lengths. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. In the sixth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. In the seventh K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.59–3.16 Å. In the eighth K site, K is bonded to five O atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO4 tetrahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one KO4 tetrahedra, edges with two FeO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.68–2.95 Å. In the ninth K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.20 Å. In the tenth K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.69–2.81 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one KO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 26°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–27°. There are a spread of Fe–O bond distances ranging from 1.87–1.92 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K and one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom. In the third O site, O is bonded in a 1-coordinate geometry to seven K and one Fe atom. In the fourth O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom. In the fifth O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom. In the sixth O site, O is bonded in a 5-coordinate geometry to five K and one Fe atom. In the seventh O site, O is bonded to six K and one Fe atom to form a mixture of distorted face and edge-sharing OK6Fe pentagonal bipyramids. In the eighth O site, O is bonded in a 1-coordinate geometry to six K and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Mo6IO29 by Materials Project

K5Mo6O29I crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.63–3.23 Å. In the third K site, K is bonded in a 4-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.71–3.13 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.38 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.39 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.44 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.44 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one I atom. The O–I bond length is 1.91 Å. In the fourteenth O site, O is bonded in a distorted trigonal pyramidal geometry to one K, two Mo, and one I atom. The O–I bond length is 1.91 Å. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one K, two Mo, and one I atom. The O–I bond length is 1.91 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one I atom. The O–I bond length is 1.94 Å. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one I atom. The O–I bond length is 1.91 Å. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Mo and one I atom. The O–I bond length is 1.93 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the twenty-sixth O site, O is bonded in a water-like geometry to two K atoms. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two K atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K atoms. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K atom. I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeS3O13 by Materials Project

K2CeS3O13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.97–3.26 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.34 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.54 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.59 Å. There are six inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ce, and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Ce, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K, one Ce, and one S atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one K and one Ce atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Hg31 by Materials Project

K7Hg31 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.72–4.02 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of K–Hg bond distances ranging from 3.67–3.69 Å. In the third K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.45–4.00 Å. In the fifth K site, K is bonded in a 10-coordinate geometry to fourteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.46–3.99 Å. In the sixth K site, K is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.63–3.83 Å. There are twenty inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.35 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.09–3.34 Å. In the fourth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.17 Å) and two longer (3.35 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and six Hg atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) Hg–Hg bond lengths. In the seventh Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 3-coordinate geometry to three K and four Hg atoms. Both Hg–Hg bond lengths are 3.37 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 10-coordinate geometry to four K and six Hg atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the thirteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the fourteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.16 Å. In the fifteenth Hg site, Hg is bonded in a 4-coordinate geometry to three K and one Hg atom. The Hg–Hg bond length is 3.17 Å. In the sixteenth Hg site, Hg is bonded in a body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 2.94 Å. In the seventeenth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four K and four Hg atoms. The Hg–Hg bond length is 3.03 Å. In the eighteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the nineteenth Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Hg atoms. In the twentieth Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent K and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K10Tl7 by Materials Project

K10Tl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of K–Tl bond distances ranging from 3.77–3.95 Å. In the second K site, K is bonded in a 2-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.54–3.92 Å. In the third K site, K is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of K–Tl bond distances ranging from 3.60–4.05 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.66–3.91 Å. In the fifth K site, K is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of K–Tl bond distances ranging from 3.66–4.05 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.72–3.81 Å. In the seventh K site, K is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of K–Tl bond distances ranging from 3.59–4.00 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to six Tl atoms. There are a spread of K–Tl bond distances ranging from 3.74–4.09 Å. In the ninth K site, K is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of K–Tl bond distances ranging from 3.75–4.07 Å. In the tenth K site, K is bonded in a 3-coordinate geometry to three Tl atoms. There are a spread of K–Tl bond distances ranging from 3.73–4.01 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.28–3.33 Å. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are two shorter (3.33 Å) and one longer (3.34 Å) Tl–Tl bond lengths. In the third Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.27–3.40 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to six K and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.30–3.54 Å. In the fifth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are one shorter (3.32 Å) and one longer (3.37 Å) Tl–Tl bond lengths. In the sixth Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. The Tl–Tl bond length is 3.32 Å. In the seventh Tl site, Tl is bonded in a 11-coordinate geometry to five K and six Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K14ZnGe16 by Materials Project

K14ZnGe16 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.73 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.47–3.79 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.67 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and seven Ge atoms. The K–Zn bond length is 3.39 Å. There are a spread of K–Ge bond distances ranging from 3.36–3.84 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to six Ge atoms. There are a spread of K–Ge bond distances ranging from 3.36–3.99 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.39–3.85 Å. In the seventh K site, K is bonded in a 2-coordinate geometry to five Ge atoms. There are a spread of K–Ge bond distances ranging from 3.40–3.63 Å. In the eighth K site, K is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of K–Ge bond distances ranging from 3.42–3.78 Å. Zn is bonded in a 7-coordinate geometry to two equivalent K and five Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.61–2.69 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five K, one Zn, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. All Ge–Ge bond lengths are 2.59 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to five K, one Zn, and three Ge atoms. There are two shorter (2.59 Å) and one longer (2.77 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six K, one Zn, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to five K and three Ge atoms. The Ge–Ge bond length is 2.63 Å. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 10-coordinate geometry to seven K and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms. In the tenth Ge site, Ge is bonded in a 9-coordinate geometry to six K and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12Mo4S11Cl4O5 by Materials Project

K12Mo4S11O5Cl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.49 Å. There are one shorter (2.81 Å) and one longer (3.42 Å) K–O bond lengths. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.29–3.79 Å. The K–O bond length is 2.90 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.32–3.79 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.22 Å) K–Cl bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.31–3.44 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.20 Å) K–Cl bond lengths. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.21–3.46 Å. The K–O bond length is 2.93 Å. There are one shorter (3.22 Å) and one longer (3.24 Å) K–Cl bond lengths. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.24–3.47 Å. The K–O bond length is 2.90 Å. Both K–Cl bond lengths are 3.23 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.51 Å. There are one shorter (2.84 Å) and one longer (3.30 Å) K–O bond lengths. Both K–Cl bond lengths are 3.22 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.23–3.42 Å. The K–O bond length is 2.89 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) K–Cl bond lengths. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. In the tenth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.32–3.42 Å. The K–O bond length is 2.79 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) K–Cl bond lengths. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.12 Å) and one longer (3.27 Å) K–Cl bond lengths. In the twelfth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS2O2 tetrahedra. There are a spread of K–S bond distances ranging from 3.34–3.42 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the second Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the third Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the fourth Mo6+ site, Mo6+ is bonded to two S2- and two O2- atoms to form MoS2O2 tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. Both Mo–S bond lengths are 2.25 Å. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. In the second Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the third Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the fourth Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ZrHS(OF)5 by Materials Project

K3ZrHS(OF)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. In the second K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.84–2.95 Å. There are two shorter (2.86 Å) and one longer (3.03 Å) K–F bond lengths. In the third K site, K is bonded in a 11-coordinate geometry to one H, five O, and five F atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.95–3.10 Å. There are a spread of K–F bond distances ranging from 2.78–3.21 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. There are one shorter (2.58 Å) and two longer (3.07 Å) K–F bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.27 Å. H is bonded in a distorted single-bond geometry to one K, one O, and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K, one Zr, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one Zr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a water-like geometry to three K and two equivalent H atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three K atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a distorted tetrahedral geometry to two equivalent K and two Zr atoms. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Zr atoms. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Zr atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two K, one Zr, and one H atom. In the eighth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mo3H4O17 by Materials Project

K4Mo3H4O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to two H and seven O atoms. There are one shorter (2.87 Å) and one longer (3.01 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.68–3.22 Å. In the second K site, K is bonded in a 6-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. In the third K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.81–3.19 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–2.93 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.37 Å. In the third Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.43 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a distorted single-bond geometry to one K and two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.97 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Mo, and one O atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.48 Å. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Mo atom. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5NaRu(IO11)2 by Materials Project

K5NaRu(O11I)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.00 Å. In the second K site, K is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.61–3.31 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.33 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.28 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. Ru is bonded to six O atoms to form distorted RuO6 octahedra that share an edgeedge with one IO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.75–2.22 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded to two K, one Ru, and one I atom to form distorted corner-sharing OK2RuI tetrahedra. The O–I bond length is 2.09 Å. In the second O site, O is bonded to two K, one Ru, and one I atom to form distorted corner-sharing OK2RuI trigonal pyramids. The O–I bond length is 1.96 Å. In the third O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one O, and one I atom. The O–O bond length is 1.29 Å. The O–I bond length is 2.39 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three K and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to two K and one Na atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to two K and one I atom. The O–I bond length is 1.92 Å. In the tenth O site, O is bonded in a distorted T-shaped geometry to two K and one I atom. The O–I bond length is 1.80 Å. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one O atom. The O–O bond length is 1.28 Å. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Na, and one O atom. The O–O bond length is 1.34 Å. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two K, one Na, and one O atom. In the fifteenth O site, O is bonded in a water-like geometry to one Ru and one I atom. The O–I bond length is 2.06 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one K, one Ru, and one I atom. The O–I bond length is 1.93 Å. In the seventeenth O site, O is bonded in a linear geometry to two K atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two K atoms. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one K and two O atoms. In the twentieth O site, O is bonded to two K, one Na, and one O atom to form distorted corner-sharing OK2NaO tetrahedra. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two K and one Ru atom. In the twenty-second O site, O is bonded in a single-bond geometry to two K and one Ru atom. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one RuO6 octahedra. In the second I site, I is bonded in a 5-coordinate geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Tl17 by Materials Project

K6Tl17 is beta Plutonium-derived structured and crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–3.93 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent K and eight Tl atoms. Both K–K bond lengths are 4.05 Å. There are a spread of K–Tl bond distances ranging from 3.77–3.87 Å. In the third K site, K is bonded in a 10-coordinate geometry to twelve Tl atoms. There are a spread of K–Tl bond distances ranging from 3.92–4.21 Å. In the fourth K site, K is bonded in a 9-coordinate geometry to one K and nine Tl atoms. The K–K bond length is 4.26 Å. There are a spread of K–Tl bond distances ranging from 3.66–3.99 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to four K and nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.67–4.12 Å. There are twelve inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to five K and five Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.34–3.52 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.35–3.66 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.23–3.50 Å. In the fourth Tl site, Tl is bonded in a 2-coordinate geometry to two K and seven Tl atoms. There are one shorter (3.48 Å) and two longer (3.52 Å) Tl–Tl bond lengths. In the fifth Tl site, Tl is bonded in a 12-coordinate geometry to four K and eight Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.18–3.41 Å. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to three K and nine Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.32–3.64 Å. In the seventh Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and five Tl atoms. The Tl–Tl bond length is 3.47 Å. In the eighth Tl site, Tl is bonded to four K and eight Tl atoms to form distorted TlK4Tl8 cuboctahedra that share corners with two equivalent TlK2Tl10 cuboctahedra and faces with four equivalent TlK4Tl8 cuboctahedra. In the ninth Tl site, Tl is bonded to four K and eight Tl atoms to form TlK4Tl8 cuboctahedra that share corners with two equivalent TlK4Tl8 cuboctahedra and faces with four TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.36 Å. In the tenth Tl site, Tl is bonded to two K and ten Tl atoms to form a mixture of distorted face and corner-sharing TlK2Tl10 cuboctahedra. Both Tl–Tl bond lengths are 3.39 Å. In the eleventh Tl site, Tl is bonded in a 4-coordinate geometry to four K and five Tl atoms. In the twelfth Tl site, Tl is bonded in a 2-coordinate geometry to two equivalent K and eight Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15P16Pd9O56 by Materials Project

K15Pd9P16O56 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.87–3.29 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–2.95 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.25 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. In the fifth K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. In the sixth K site, K is bonded to six O atoms to form KO6 octahedra that share corners with eight PO4 tetrahedra. There are two shorter (2.90 Å) and four longer (3.01 Å) K–O bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.07 Å) and two longer (2.10 Å) Pd–O bond lengths. In the second Pd site, Pd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. In the third Pd site, Pd is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 2.04–2.08 Å. In the fourth Pd site, Pd is bonded in a square co-planar geometry to four equivalent O atoms. All Pd–O bond lengths are 2.04 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one KO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Pd, and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to four K and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Pd, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two K and two equivalent P atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent P atoms. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K, one Pd, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Mo7H18O35 by Materials Project

K6Mo7H18O35 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.81–2.91 Å. In the second K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. In the third K site, K is bonded in a 2-coordinate geometry to two H and nine O atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.75–3.38 Å. In the fourth K site, K is bonded in a 10-coordinate geometry to two equivalent H and eight O atoms. Both K–H bond lengths are 2.98 Å. There are a spread of K–O bond distances ranging from 2.68–2.95 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.36 Å. In the second Mo site, Mo is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.43 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. There are eleven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the tenth H site, H is bonded in a single-bond geometry to two K and one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a water-like geometry to three K and two H atoms. In the second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded to four Mo atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the fourth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the sixth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventh O site, O is bonded in a water-like geometry to two H atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the ninth O site, O is bonded in a distorted water-like geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a water-like geometry to three K and two H atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to two equivalent Mo and one H atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Mo atoms. In the twentieth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mo6Se2O33 by Materials Project

K4Mo6Se2O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. In the second K site, K is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.81–2.86 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.44 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.04 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.35 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.34 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one K and two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗