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DOE OSTI2020

Materials Data on KYb3 by Materials Project

KYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Yb atoms to form KYb12 cuboctahedra that share corners with four equivalent KYb12 cuboctahedra, corners with eight equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen equivalent YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.07 Å) K–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent K and eight Yb atoms to form YbK4Yb8 cuboctahedra that share corners with twelve equivalent YbK4Yb8 cuboctahedra, edges with eight equivalent KYb12 cuboctahedra, edges with sixteen YbK4Yb8 cuboctahedra, faces with four equivalent KYb12 cuboctahedra, and faces with fourteen YbK4Yb8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.07 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent K and eight equivalent Yb atoms to form YbK4Yb8 cuboctahedra that share corners with four equivalent YbK4Yb8 cuboctahedra, corners with eight equivalent KYb12 cuboctahedra, edges with twenty-four YbK4Yb8 cuboctahedra, faces with six equivalent KYb12 cuboctahedra, and faces with twelve YbK4Yb8 cuboctahedra.

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Materials Data on K6Ti2O7 by Materials Project

K6Ti2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.21 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.23 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three TiO4 tetrahedra, edges with two equivalent KO5 square pyramids, and an edgeedge with one TiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–3.02 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.16 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three KO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one KO5 square pyramid. There is three shorter (1.82 Å) and one longer (1.91 Å) Ti–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.

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Materials Data on K2UTe3 by Materials Project

K2UTe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Te2- atoms to form distorted KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of K–Te bond distances ranging from 3.45–3.75 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with two equivalent KTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are two shorter (3.40 Å) and four longer (3.70 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six Te2- atoms to form KTe6 octahedra that share corners with six KTe6 octahedra, edges with six KTe6 octahedra, and edges with six equivalent UTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are two shorter (3.45 Å) and four longer (3.49 Å) K–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with six KTe6 octahedra, edges with three equivalent UTe6 octahedra, and edges with nine KTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are four shorter (3.09 Å) and two longer (3.10 Å) U–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second Te2- site, Te2- is bonded to four K1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing TeK4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

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Materials Data on K3Sr by Materials Project

K3Sr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Sr atoms to form KK8Sr4 cuboctahedra that share corners with four equivalent SrK12 cuboctahedra, corners with fourteen equivalent KK8Sr4 cuboctahedra, edges with six equivalent SrK12 cuboctahedra, edges with twelve equivalent KK8Sr4 cuboctahedra, faces with four equivalent SrK12 cuboctahedra, and faces with sixteen equivalent KK8Sr4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.57–4.64 Å. There are two shorter (4.59 Å) and two longer (4.60 Å) K–Sr bond lengths. Sr is bonded to twelve equivalent K atoms to form SrK12 cuboctahedra that share corners with six equivalent SrK12 cuboctahedra, corners with twelve equivalent KK8Sr4 cuboctahedra, edges with eighteen equivalent KK8Sr4 cuboctahedra, faces with eight equivalent SrK12 cuboctahedra, and faces with twelve equivalent KK8Sr4 cuboctahedra.

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Materials Data on K5Br4Cl by Materials Project

K5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of edge and corner-sharing KBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of K–Br bond distances ranging from 3.32–3.36 Å. The K–Cl bond length is 3.27 Å. In the second K1+ site, K1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All K–Br bond lengths are 3.32 Å. Both K–Cl bond lengths are 3.33 Å. Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share a cornercorner with one ClK6 octahedra, corners with five equivalent BrK6 octahedra, edges with three equivalent ClK6 octahedra, and edges with nine equivalent BrK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with two equivalent ClK6 octahedra, corners with four equivalent BrK6 octahedra, and edges with twelve equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on KNd3 by Materials Project

KNd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Nd atoms to form KNd12 cuboctahedra that share corners with four equivalent KNd12 cuboctahedra, corners with eight equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen equivalent NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and eight longer (3.83 Å) K–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent K and eight Nd atoms to form NdK4Nd8 cuboctahedra that share corners with twelve equivalent NdK4Nd8 cuboctahedra, edges with eight equivalent KNd12 cuboctahedra, edges with sixteen NdK4Nd8 cuboctahedra, faces with four equivalent KNd12 cuboctahedra, and faces with fourteen NdK4Nd8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to four equivalent K and eight equivalent Nd atoms to form distorted NdK4Nd8 cuboctahedra that share corners with four equivalent NdK4Nd8 cuboctahedra, corners with eight equivalent KNd12 cuboctahedra, edges with twenty-four NdK4Nd8 cuboctahedra, faces with six equivalent KNd12 cuboctahedra, and faces with twelve NdK4Nd8 cuboctahedra.

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Materials Data on KPm3 by Materials Project

KPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Pm atoms to form KPm12 cuboctahedra that share corners with four equivalent KPm12 cuboctahedra, corners with eight equivalent PmK4Pm8 cuboctahedra, edges with eight equivalent KPm12 cuboctahedra, edges with sixteen equivalent PmK4Pm8 cuboctahedra, faces with four equivalent KPm12 cuboctahedra, and faces with fourteen PmK4Pm8 cuboctahedra. There are four shorter (3.72 Å) and eight longer (3.81 Å) K–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent K and eight Pm atoms to form PmK4Pm8 cuboctahedra that share corners with twelve equivalent PmK4Pm8 cuboctahedra, edges with eight equivalent KPm12 cuboctahedra, edges with sixteen PmK4Pm8 cuboctahedra, faces with four equivalent KPm12 cuboctahedra, and faces with fourteen PmK4Pm8 cuboctahedra. There are four shorter (3.72 Å) and four longer (3.81 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent K and eight equivalent Pm atoms to form distorted PmK4Pm8 cuboctahedra that share corners with four equivalent PmK4Pm8 cuboctahedra, corners with eight equivalent KPm12 cuboctahedra, edges with twenty-four PmK4Pm8 cuboctahedra, faces with six equivalent KPm12 cuboctahedra, and faces with twelve PmK4Pm8 cuboctahedra.

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Materials Data on KSm3 by Materials Project

KSm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Sm atoms to form KSm12 cuboctahedra that share corners with four equivalent KSm12 cuboctahedra, corners with eight equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen equivalent SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and eight longer (3.80 Å) K–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to four equivalent K and eight Sm atoms to form SmK4Sm8 cuboctahedra that share corners with twelve equivalent SmK4Sm8 cuboctahedra, edges with eight equivalent KSm12 cuboctahedra, edges with sixteen SmK4Sm8 cuboctahedra, faces with four equivalent KSm12 cuboctahedra, and faces with fourteen SmK4Sm8 cuboctahedra. There are four shorter (3.74 Å) and four longer (3.80 Å) Sm–Sm bond lengths. In the second Sm site, Sm is bonded to four equivalent K and eight equivalent Sm atoms to form distorted SmK4Sm8 cuboctahedra that share corners with four equivalent SmK4Sm8 cuboctahedra, corners with eight equivalent KSm12 cuboctahedra, edges with twenty-four SmK4Sm8 cuboctahedra, faces with six equivalent KSm12 cuboctahedra, and faces with twelve SmK4Sm8 cuboctahedra.

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Materials Data on K4BeAs2 by Materials Project

K4BeAs2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.44 Å. In the second K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing KAs4 tetrahedra. There are one shorter (3.35 Å) and three longer (3.50 Å) K–As bond lengths. Be2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Be–As bond lengths are 2.09 Å. As3- is bonded in a distorted body-centered cubic geometry to seven K1+ and one Be2+ atom.

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Materials Data on K2Au3 by Materials Project

K2Au3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to ten Au atoms. There are a spread of K–Au bond distances ranging from 3.43–3.99 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded to eight equivalent K and four equivalent Au atoms to form a mixture of distorted face and edge-sharing AuK8Au4 cuboctahedra. All Au–Au bond lengths are 2.86 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six equivalent K and four Au atoms. There are one shorter (2.75 Å) and one longer (2.85 Å) Au–Au bond lengths.

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Materials Data on K4Sr(SiO3)3 by Materials Project

K4SrSi3O9 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.21 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent KO6 octahedra, edges with two equivalent SrO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of K–O bond distances ranging from 2.60–2.97 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.86 Å) and one longer (2.91 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent SrO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–2.93 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent KO6 octahedra, and faces with two equivalent KO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.41–2.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SrO6 octahedra, corners with four KO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–74°. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent SrO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 3–79°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Sr2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Sr2+, and one Si4+ atom.

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Materials Data on CsKICl by Materials Project

CsKICl is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent I1- and four equivalent Cl1- atoms to form CsI2Cl4 octahedra that share corners with six equivalent CsI2Cl4 octahedra, edges with four equivalent CsI2Cl4 octahedra, and edges with eight equivalent KI4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cs–I bond lengths are 3.75 Å. All Cs–Cl bond lengths are 3.53 Å. K1+ is bonded to four equivalent I1- and two equivalent Cl1- atoms to form KI4Cl2 octahedra that share corners with six equivalent KI4Cl2 octahedra, edges with four equivalent KI4Cl2 octahedra, and edges with eight equivalent CsI2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–I bond lengths are 3.53 Å. Both K–Cl bond lengths are 3.75 Å. I1- is bonded to two equivalent Cs1+ and four equivalent K1+ atoms to form ICs2K4 octahedra that share corners with six equivalent ICs2K4 octahedra, edges with four equivalent ICs2K4 octahedra, and edges with eight equivalent ClCs4K2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Cs1+ and two equivalent K1+ atoms to form ClCs4K2 octahedra that share corners with six equivalent ClCs4K2 octahedra, edges with four equivalent ClCs4K2 octahedra, and edges with eight equivalent ICs2K4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on KEu3 by Materials Project

KEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Eu atoms to form KEu12 cuboctahedra that share corners with four equivalent KEu12 cuboctahedra, corners with eight equivalent EuK4Eu8 cuboctahedra, edges with eight equivalent KEu12 cuboctahedra, edges with sixteen equivalent EuK4Eu8 cuboctahedra, faces with four equivalent KEu12 cuboctahedra, and faces with fourteen EuK4Eu8 cuboctahedra. There are four shorter (4.13 Å) and eight longer (4.20 Å) K–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent K and eight Eu atoms to form EuK4Eu8 cuboctahedra that share corners with twelve equivalent EuK4Eu8 cuboctahedra, edges with eight equivalent KEu12 cuboctahedra, edges with sixteen EuK4Eu8 cuboctahedra, faces with four equivalent KEu12 cuboctahedra, and faces with fourteen EuK4Eu8 cuboctahedra. There are four shorter (4.13 Å) and four longer (4.20 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent K and eight equivalent Eu atoms to form distorted EuK4Eu8 cuboctahedra that share corners with four equivalent EuK4Eu8 cuboctahedra, corners with eight equivalent KEu12 cuboctahedra, edges with twenty-four EuK4Eu8 cuboctahedra, faces with six equivalent KEu12 cuboctahedra, and faces with twelve EuK4Eu8 cuboctahedra.

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Materials Data on KCaNb2O6F by Materials Project

KCaNb2O6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share edges with two equivalent KO6F2 hexagonal bipyramids, edges with four equivalent CaO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are two shorter (2.78 Å) and four longer (2.80 Å) K–O bond lengths. Both K–F bond lengths are 2.50 Å. Ca2+ is bonded to six O2- and two equivalent F1- atoms to form distorted CaO6F2 hexagonal bipyramids that share edges with two equivalent CaO6F2 hexagonal bipyramids, edges with four equivalent KO6F2 hexagonal bipyramids, and edges with six NbO6 octahedra. There are four shorter (2.69 Å) and two longer (2.73 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.18 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO6F2 hexagonal bipyramids, and edges with four equivalent KO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–40°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent KO6F2 hexagonal bipyramids, and edges with four equivalent CaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ca2+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. F1- is bonded to two equivalent K1+ and two equivalent Ca2+ atoms to form distorted corner-sharing FK2Ca2 tetrahedra.

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Materials Data on KBa3 by Materials Project

KBa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve Ba atoms to form KBa12 cuboctahedra that share corners with six equivalent KBa12 cuboctahedra, corners with twelve BaK4Ba8 cuboctahedra, edges with eighteen BaK4Ba8 cuboctahedra, faces with eight equivalent KBa12 cuboctahedra, and faces with twelve BaK4Ba8 cuboctahedra. There are six shorter (4.54 Å) and six longer (4.59 Å) K–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å. In the second Ba site, Ba is bonded to four equivalent K and eight Ba atoms to form BaK4Ba8 cuboctahedra that share corners with four equivalent KBa12 cuboctahedra, corners with fourteen BaK4Ba8 cuboctahedra, edges with six equivalent KBa12 cuboctahedra, edges with twelve BaK4Ba8 cuboctahedra, faces with four equivalent KBa12 cuboctahedra, and faces with sixteen BaK4Ba8 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.43–4.65 Å.

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Materials Data on K3SbS3 by Materials Project

K3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are three shorter (3.19 Å) and three longer (3.35 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.18 Å) and three longer (3.37 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. All K–S bond lengths are 3.51 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing SK6Sb pentagonal bipyramids.

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Materials Data on KNdO2 by Materials Project

KNdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent NdO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.88 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent KO6 pentagonal pyramids, edges with six equivalent NdO6 octahedra, and edges with six equivalent KO6 pentagonal pyramids. All Nd–O bond lengths are 2.42 Å. O2- is bonded to three equivalent K1+ and three equivalent Nd3+ atoms to form a mixture of corner, edge, and face-sharing OK3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°.

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DOE OSTI2020

Materials Data on KAgO by Materials Project

KAgO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Ag1+ and four equivalent O2- atoms to form distorted KAg6O4 tetrahedra that share corners with four equivalent AgK6O4 tetrahedra, corners with six equivalent KAg6O4 tetrahedra, edges with six equivalent AgK6O4 tetrahedra, and faces with twelve equivalent KAg6O4 tetrahedra. All K–Ag bond lengths are 3.07 Å. All K–O bond lengths are 2.66 Å. Ag1+ is bonded to six equivalent K1+ and four equivalent O2- atoms to form distorted AgK6O4 tetrahedra that share corners with four equivalent KAg6O4 tetrahedra, corners with six equivalent AgK6O4 tetrahedra, edges with six equivalent KAg6O4 tetrahedra, and faces with twelve equivalent AgK6O4 tetrahedra. All Ag–O bond lengths are 2.66 Å. O2- is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent Ag1+ atoms.

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