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DOE OSTI2020

Materials Data on K6Zr3H8(OF)12 by Materials Project

K6Zr3H8(OF)12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.95–3.27 Å. There are a spread of K–F bond distances ranging from 2.62–2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. There are a spread of K–F bond distances ranging from 2.61–3.09 Å. In the third K site, K is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.78 Å) and one longer (2.95 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.11 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are two shorter (2.20 Å) and two longer (2.24 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.08–2.15 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.08–2.13 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to one O and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.58 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 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 one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent K, two Zr, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 4-coordinate geometry to one K, two Zr, and one O atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. The O–O bond length is 1.50 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Zr, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two K and one H atom. In the eighth O site, O is bonded in a water-like geometry to two equivalent K and two equivalent H atoms. In the ninth O site, O is bonded in a water-like geometry to two equivalent K and two H atoms. There are seven inequivalent F sites. In the first F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the second F site, F is bonded in a 2-coordinate geometry to two K and one Zr atom. In the third F site, F is bonded to three K and one Zr atom to form distorted corner-sharing FK3Zr tetrahedra. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent K, one Zr, and one H atom. In the fifth F site, F is bonded in a distorted single-bond geometry to four K and one Zr atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom. In the seventh F site, F is bonded in a 4-coordinate geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Mo7O34 by Materials Project

K6Mo7O34 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 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–2.94 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.62–3.16 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 2.67–3.23 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 2.66–3.38 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to seven O atoms to form distorted MoO7 pentagonal bipyramids that share a cornercorner with one OK2MoO tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.29 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 1.78–2.37 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 1.75–2.32 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 twenty inequivalent O sites. In the first O site, O is bonded to two K, one Mo, and one O atom to form distorted OK2MoO tetrahedra that share a cornercorner with one MoO7 pentagonal bipyramid, a cornercorner with one OK2MoO tetrahedra, and a cornercorner with one OMo4 trigonal pyramid. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one O atom. In the third O site, O is bonded in a water-like geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fifth O site, O is bonded to four Mo atoms to form distorted OMo4 trigonal pyramids that share a cornercorner with one OK2MoO tetrahedra and a cornercorner with one OMo4 trigonal pyramid. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Mo atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mo atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.31 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two K atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to three K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ag2(PO4)5 by Materials Project

K3Ag2(PO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.06 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.35 Å. In the third 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 2.58–3.22 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.61 Å. In the second Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.01–2.55 Å. There are five 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 AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ag, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ag, and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Ag, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ag, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one K and two P atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, two Ag, and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Ag, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ag atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two O atoms. There is one shorter (1.30 Å) and one longer (1.31 Å) O–O bond length. In the eighteenth O site, O is bonded in an L-shaped geometry to one K and one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one K atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIBr2O by Materials Project

KOIBr2 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 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.78 Å. In the second K site, K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.79 Å. In the third K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.38–3.49 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.39–3.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.72 Å. In the second I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.75 Å. In the third I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.73 Å. In the fourth I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.91 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one O, and one I atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K, one O, and one I atom. In the third Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fourth Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fifth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the sixth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the seventh Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom. In the eighth Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KO3 by Materials Project

KO3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the second K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the third K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the fourth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the fifth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the sixth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.91 Å. In the seventh K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. In the eighth K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All K–O bond lengths are 2.92 Å. There are nine inequivalent O sites. In the first O site, O is bonded to four K and one O atom to form a mixture of distorted face, edge, and corner-sharing OK4O square pyramids. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ba3Ta12(Si2O13)4 by Materials Project

K6Ba3Ta12(Si2O13)4 crystallizes in the orthorhombic Pmm2 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 thirteen O atoms. There are a spread of K–O bond distances ranging from 2.89–3.29 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.73 Å) and two longer (2.84 Å) K–O bond lengths. In the third 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 2.74–2.82 Å. In the fourth 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 2.89–3.29 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.24 Å. There are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one K and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ta, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one K, two equivalent Ba, and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the eleventh O site, O is bonded in a linear geometry to one K, two Ba, and two equivalent Ta atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourteenth O site, O is bonded in a distorted linear geometry to two K and two equivalent Si atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two K, one Ta, and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to two equivalent K, one Ba, and two equivalent Ta atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K and two equivalent Ta atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a linear geometry to two K, one Ba, and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3UC5O17 by Materials Project

K3UC5O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.24 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.03 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 2.67–3.28 Å. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one U, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, one U, and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. In the seventeenth O site, O is bonded in a water-like geometry to two equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3U2I7O26 by Materials Project

K3U2O26I7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 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 2.73–3.23 Å. There are two inequivalent U sites. In the first U site, U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.43 Å. In the second U site, U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.83–2.46 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.79 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in an L-shaped geometry to two K atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.84 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K and one I atom. The O–I bond length is 1.80 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.86 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one K and two I atoms. There are one shorter (1.82 Å) and one longer (2.60 Å) O–I bond lengths. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.81 Å. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.88 Å. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two K and one U atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one U and two I atoms. There are one shorter (1.87 Å) and one longer (2.61 Å) O–I bond lengths. In the twenty-first O site, O is bonded in a distorted bent 150 degrees geometry to one U and one I atom. The O–I bond length is 1.89 Å. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the twenty-third O site, O is bonded in a linear geometry to one U and one I atom. The O–I bond length is 1.85 Å. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one U atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. There are seven inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms. In the fourth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the sixth I site, I is bonded in a trigonal non-coplanar geometry to three O atoms. In the seventh I site, I is bonded in a 5-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ag2(PO4)5 by Materials Project

K3Ag2(PO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–2.96 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.65–3.26 Å. In the third 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 2.53–3.07 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.23–2.78 Å. In the second Ag site, Ag is bonded to six O atoms to form AgO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.04–2.54 Å. There are five 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 AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AgO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ag, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ag, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two Ag, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ag, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two K, one Ag, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one K and two P atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, two Ag, and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Ag, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one K and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ag atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to two K and one O atom. The O–O bond length is 1.25 Å. In the eighteenth O site, O is bonded in an L-shaped geometry to one K and one O atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ga13 by Materials Project

K3Ga13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to two K and thirteen Ga atoms. There are one shorter (3.64 Å) and one longer (3.97 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.31–4.00 Å. In the second K site, K is bonded in a 1-coordinate geometry to one K and fourteen Ga atoms. There are a spread of K–Ga bond distances ranging from 3.40–3.79 Å. In the third K site, K is bonded in a 6-coordinate geometry to one K and eight Ga atoms. There are a spread of K–Ga bond distances ranging from 3.45–3.88 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.77 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–2.75 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.80 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.86 Å. In the fifth Ga site, Ga is bonded in a 7-coordinate geometry to three K and four Ga atoms. The Ga–Ga bond length is 2.61 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four K and five Ga atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent K and three Ga atoms. The Ga–Ga bond length is 2.51 Å. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to seven Ga atoms. All Ga–Ga bond lengths are 2.87 Å. In the tenth Ga site, Ga is bonded in a 8-coordinate geometry to two K and six Ga atoms. There are one shorter (2.53 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are one shorter (2.62 Å) and one longer (2.70 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3FeF3 by Materials Project

K3FeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.76–3.21 Å. In the second K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.68–3.15 Å. In the third K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.51–2.60 Å. In the fourth K site, K is bonded in a T-shaped geometry to three F atoms. There are a spread of K–F bond distances ranging from 2.52–2.62 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.79–3.22 Å. In the sixth K site, K is bonded in a 5-coordinate geometry to five F atoms. There are a spread of K–F bond distances ranging from 2.80–3.12 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded in a T-shaped geometry to three F atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Fe–F bond lengths. There are six inequivalent F sites. In the first F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the second F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the fourth F site, F is bonded in a 6-coordinate geometry to five K and one Fe atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Fe atom. In the sixth F site, F is bonded to five K and one Fe atom to form a mixture of distorted edge and corner-sharing FK5Fe octahedra. The corner-sharing octahedra tilt angles range from 6–15°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Zn2Sn21 by Materials Project

K4Zn2Sn21 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 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.08–4.19 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.09–4.18 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.08–4.18 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve Sn atoms. There are a spread of K–Sn bond distances ranging from 3.86–4.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Sn atoms to form ZnSn4 tetrahedra that share corners with eight SnKSn4 trigonal bipyramids. There are two shorter (2.77 Å) and two longer (2.78 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded to four Sn atoms to form ZnSn4 tetrahedra that share corners with eight SnKSn4 trigonal bipyramids. There are one shorter (2.72 Å) and three longer (2.73 Å) Zn–Sn bond lengths. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra. There are one shorter (2.93 Å) and three longer (2.94 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and two Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.86–2.96 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. There are two shorter (2.86 Å) and one longer (2.95 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and two Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the sixth Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and three Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the seventh Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent K, one Zn, and three Sn atoms. There are two shorter (2.89 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent K, one Zn, and three Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the tenth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one ZnSn4 tetrahedra, corners with two equivalent SnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.88 Å. In the eleventh Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with three ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.93 Å. In the twelfth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.90 Å. In the thirteenth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2VO6 by Materials Project

K2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 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 2.64–3.01 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 2.83–3.33 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.73 Å. In the second V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.67–2.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent K and two V atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, two V, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one V, and one O atom. The O–O bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Li31Al8O32 by Materials Project

K8Li31Al8O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.26 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.18 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 2.83–3.19 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 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 2.85–3.06 Å. In the sixth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. In the seventh 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 2.82–3.22 Å. In the eighth 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 2.85–3.11 Å. There are thirty-one inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.34 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.23 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the fourteenth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.45 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the sixteenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the seventeenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the eighteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the nineteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the twenty-second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.14 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the twenty-fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the twenty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. In the twenty-sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the twenty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the twenty-eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the twenty-ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the thirtieth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the thirty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with five LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3UC5O17 by Materials Project

K3UC5O17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.60–3.12 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.19 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 2.66–3.25 Å. U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.43 Å. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and one C atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one C atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one U, and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one U, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one K, one U, and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in a water-like geometry to one K and one O atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one O atom. The O–O bond length is 1.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2SnBi4 by Materials Project

K4Ba2SnBi4 crystallizes in the monoclinic Cm 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 one Sn and five Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.73–3.98 Å. In the second K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.53–3.76 Å. In the third K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.61–3.78 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.51–3.77 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.60–3.80 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The Ba–Sn bond length is 3.91 Å. There are a spread of Ba–Bi bond distances ranging from 3.63–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.86 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–4.20 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.83 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–4.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent K, one Ba, and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.94–3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Ba and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.93–2.99 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three K, three Ba, and one Sn atom. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five K, four Ba, and one Sn atom. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Mo4O16F by Materials Project

K3Mo4O16F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.80–3.01 Å. The K–F bond length is 2.60 Å. In the third 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 2.71–3.18 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. The Mo–F bond length is 1.98 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 1.74–2.46 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 1.75–2.45 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 1.73–2.37 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and two Mo atoms. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one K atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K and three Mo atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three K and one Mo 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 4-coordinate geometry to four Mo atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. F is bonded in a bent 150 degrees geometry to one K and one Mo atom.

36 MATERIALS SCIENCE↗