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DOE OSTI2020

Materials Data on K2TlCl5O2 by Materials Project

K2TlO2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three O and six Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.64 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.15–3.57 Å. Tl is bonded to six Cl atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three K and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Cl atom. The O–Cl bond length is 2.39 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Tl atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Tl atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K, one Tl, and one O atom. In the fourth Cl site, Cl is bonded to two equivalent K, one Tl, and one O atom to form distorted corner-sharing ClK2TlO trigonal pyramids. In the fifth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2I2ClO6 by Materials Project

K2O6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are one shorter (3.24 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. There are one shorter (3.25 Å) and one longer (3.30 Å) K–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.80 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 1.83 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O and one Cl atom. The I–Cl bond length is 3.12 Å. In the second I site, I is bonded in a 3-coordinate geometry to four O and one Cl atom. The I–Cl bond length is 3.10 Å. Cl is bonded to four K and two I atoms to form distorted corner-sharing ClK4I2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na(TeO8)4 by Materials Project

K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K7Na(TeO8)4 sheets oriented in the (0, 1, 0) direction. 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 four shorter (2.69 Å) and four longer (3.10 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.67 Å) and four longer (2.75 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to two equivalent O atoms. Both K–O bond lengths are 2.72 Å. In the fourth K site, K is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All K–O bond lengths are 2.80 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.28 Å. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6K7 by Materials Project

Cs6K7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 4-coordinate geometry to four Cs atoms. There are one shorter (5.17 Å) and three longer (5.50 Å) Cs–Cs bond lengths. In the second Cs site, Cs is bonded in a 8-coordinate geometry to two Cs and six equivalent K atoms. The Cs–Cs bond length is 4.76 Å. All Cs–K bond lengths are 5.04 Å. In the third Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–Cs bond lengths are 5.28 Å. All Cs–K bond lengths are 5.22 Å. In the fourth Cs site, Cs is bonded in a 3-coordinate geometry to three equivalent Cs and six equivalent K atoms. All Cs–K bond lengths are 5.22 Å. There are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to four Cs and five K atoms. There are a spread of K–K bond distances ranging from 4.56–4.64 Å. In the second K site, K is bonded in a distorted hexagonal planar geometry to six equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ca2Mg10Si16(HO12)4 by Materials Project

K3Ca2Mg10Si16(HO12)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.39–2.80 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 2.34–2.77 Å. Ca is bonded in a 7-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.23–2.42 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.07 Å. There are a spread of Mg–O bond distances ranging from 1.89–2.34 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.40 Å. In the third Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.48 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the sixth Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.94 Å. In the seventh Si site, Si is bonded in a see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.69–1.82 Å. In the eighth Si site, Si is bonded to one H and four O atoms to form distorted SiHO4 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. The Si–H bond length is 1.61 Å. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. 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. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Ca, one Si, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. The O–O bond length is 1.39 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Zn4As3O17 by Materials Project

K3Zn4As3O17 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 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 2.71–3.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three ZnO4 tetrahedra and corners with three AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. All As–O bond lengths are 1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three K atoms. In the third O site, O is bonded in a tetrahedral geometry to four Zn atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the fifth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the sixth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the seventh O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to one K, one Zn, and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HfO2F5 by Materials Project

K2HfO2F5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to one O and six F atoms to form distorted KOF6 pentagonal bipyramids that share corners with four equivalent HfO2F5 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. The K–O bond length is 2.97 Å. There are a spread of K–F bond distances ranging from 2.63–2.88 Å. In the second K site, K is bonded in a 7-coordinate geometry to two equivalent O and five F atoms. There are one shorter (2.84 Å) and one longer (3.14 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.68–2.80 Å. Hf is bonded to two equivalent O and five F atoms to form distorted HfO2F5 pentagonal bipyramids that share corners with four equivalent KOF6 pentagonal bipyramids, an edgeedge with one KOF6 pentagonal bipyramid, and an edgeedge with one HfO2F5 pentagonal bipyramid. There are one shorter (2.24 Å) and one longer (2.26 Å) Hf–O bond lengths. There are a spread of Hf–F bond distances ranging from 1.98–2.05 Å. There are two inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to three K atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.42 Å. There are five inequivalent F sites. In the first F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one K and one Hf atom. In the third F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom. In the fourth F site, F is bonded to three K and one Hf atom to form a mixture of distorted corner and edge-sharing FK3Hf tetrahedra. In the fifth F site, F is bonded in a 3-coordinate geometry to two K and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(SO5)2 by Materials Project

K2Cu(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.04 Å. Cu is bonded to five O atoms to form CuO5 square pyramids that share corners with three SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.76–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CuO5 square pyramid. There is three shorter (1.47 Å) and one longer (1.59 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, 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 two equivalent K and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cu, and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one K, one Cu, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Cu atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one Cu atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mg2Br3(ClO4)3 by Materials Project

K2Mg2Br3(O4Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted square co-planar geometry to two equivalent Br and two equivalent Cl atoms. There are one shorter (3.33 Å) and one longer (3.46 Å) K–Br bond lengths. Both K–Cl bond lengths are 3.25 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O, two equivalent Br, and four Cl atoms. Both K–O bond lengths are 2.66 Å. Both K–Br bond lengths are 3.27 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.13 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.30 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted water-like geometry to one Mg and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Br atom. The O–Br bond length is 1.80 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to one Mg and two Cl atoms. There is one shorter (1.68 Å) and one longer (2.01 Å) O–Cl bond length. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Br atom. The O–Br bond length is 1.86 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms. In the second Br site, Br is bonded in a 1-coordinate geometry to one K and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two K and one O atom. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PSO8 by Materials Project

K2PSO8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.03 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 2.74–3.07 Å. P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three K and one P 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 two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Re by Materials Project

K2Re crystallizes in the orthorhombic Amm2 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 five Re atoms. There are four shorter (3.75 Å) and one longer (3.87 Å) K–Re bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Re atoms. There are a spread of K–Re bond distances ranging from 3.73–3.93 Å. In the third K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are two shorter (3.44 Å) and two longer (3.56 Å) K–Re bond lengths. In the fourth K site, K is bonded to four Re atoms to form a mixture of distorted corner and edge-sharing KRe4 tetrahedra. There are a spread of K–Re bond distances ranging from 3.44–3.58 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 9-coordinate geometry to nine K atoms. In the second Re site, Re is bonded in a 9-coordinate geometry to nine K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Cd16 by Materials Project

K3Cd16 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to two equivalent K and sixteen Cd atoms. Both K–K bond lengths are 3.91 Å. There are eight shorter (3.73 Å) and eight longer (4.15 Å) K–Cd bond lengths. In the second K site, K is bonded in a 12-coordinate geometry to two K and twelve Cd atoms. The K–K bond length is 3.75 Å. There are a spread of K–Cd bond distances ranging from 3.73–3.94 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to three K and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.89–3.20 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to two K and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.11–3.17 Å.

36 MATERIALS SCIENCE↗
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Materials Data on K2Tc by Materials Project

K2Tc crystallizes in the orthorhombic Amm2 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 five Tc atoms. There are four shorter (3.84 Å) and one longer (3.95 Å) K–Tc bond lengths. In the second K site, K is bonded in a 5-coordinate geometry to five Tc atoms. There are a spread of K–Tc bond distances ranging from 3.79–4.05 Å. In the third K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are two shorter (3.51 Å) and two longer (3.64 Å) K–Tc bond lengths. In the fourth K site, K is bonded to four Tc atoms to form a mixture of distorted edge and corner-sharing KTc4 tetrahedra. There are a spread of K–Tc bond distances ranging from 3.49–3.70 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms. In the second Tc site, Tc is bonded in a 9-coordinate geometry to nine K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4P4O15 by Materials Project

K4P4O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.27 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.03 Å. There are two inequivalent P sites. In the first 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 1.51–1.64 Å. In the second 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 1.52–1.65 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K and two P atoms. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSO4 by Materials Project

KSO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 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 2.79–3.10 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K 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 two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a 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 two K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12Ag4As8CSe20O by Materials Project

K12Ag4CAs8Se20O 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 seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.99 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.84 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.87 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–4.09 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The K–Ag bond length is 3.50 Å. There are a spread of K–Se bond distances ranging from 3.35–3.80 Å. In the sixth K1+ site, K1+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.40–3.79 Å. The K–O bond length is 2.63 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.94 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.87 Å. In the ninth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgKSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.24–3.56 Å. In the tenth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three AgSe4 tetrahedra and an edgeedge with one AgSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.26–3.58 Å. In the eleventh K1+ site, K1+ is bonded in a 1-coordinate geometry to four Se2- and one O2- atom. There are a spread of K–Se bond distances ranging from 3.27–3.62 Å. The K–O bond length is 2.61 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.65 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one K1+ and four Se2- atoms to form distorted AgKSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.77 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share an edgeedge with one KSe5 square pyramid and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.70–2.80 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgKSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.88 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with three KSe5 square pyramids and an edgeedge with one AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.71–2.85 Å. C4+ is bonded in a single-bond geometry to one Se2- atom. The C–Se bond length is 1.72 Å. There are eight inequivalent As+2.75+ sites. In the first As+2.75+ site, As+2.75+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–3.08 Å. In the second As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.49 Å. In the third As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.45 Å. In the fourth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.47 Å. In the fifth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.56 Å. In the sixth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.53 Å. In the seventh As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.51 Å. In the eighth As+2.75+ site, As+2.75+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.49 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one As+2.75+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As+2.75+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to five K1+, one Ag1+, and one As+2.75+ atom. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the eleventh Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to four K1+, two Ag1+, and one As+2.75+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one C4+, and one As+2.75+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted single-bond geometry to two K1+, one As+2.75+, and one O2- atom. The Se–O bond length is 1.77 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted square pyramidal geometry to four K1+ and one As+2.75+ atom. In the seventeenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two As+2.75+ atoms. In the nineteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted water-like geometry to two K1+ and two As+2.75+ atoms. O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cu(IO10)2 by Materials Project

K4Cu(O10I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.29 Å. In the second 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 2.78–3.14 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.84 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.82 Å. In the second 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 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.93 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one I atom. The O–I bond length is 2.00 Å. In the tenth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.94 Å. I is bonded in a distorted trigonal bipyramidal geometry to five O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4C2O9 by Materials Project

K4C2O9 crystallizes in the monoclinic C2/c 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 eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.13 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 2.76–2.80 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 2.75–3.09 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are five inequivalent O sites. In the first O site, O is bonded to four K atoms to form a mixture of distorted edge and corner-sharing OK4 trigonal pyramids. In the second O site, O is bonded to four equivalent K atoms to form a mixture of distorted edge and corner-sharing OK4 trigonal pyramids. In the third O site, O is bonded in a distorted single-bond geometry to four K and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one C atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one C atom.

36 MATERIALS SCIENCE↗