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DOE OSTI2020

Materials Data on K(SnSe2)2 by Materials Project

K(SnSe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.97 Å. There are three inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.60 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four Se2- atoms to form corner-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.51–2.61 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.70–3.17 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Sn+3.50+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing SeK2Sn2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Sn+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two Sn+3.50+ atoms. In the fifth Se2- site, Se2- is bonded to three equivalent K1+ and two Sn+3.50+ atoms to form distorted SeK3Sn2 trigonal bipyramids that share corners with three equivalent SeK3Sn2 trigonal bipyramids, corners with two equivalent SeK2Sn2 trigonal pyramids, edges with two equivalent SeK3Sn2 trigonal bipyramids, and an edgeedge with one SeK2Sn2 trigonal pyramid.

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Materials Data on K(IrO2)4 by Materials Project

K(IrO2)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) K–O bond lengths. There are two inequivalent Ir+3.75+ sites. In the first Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ir–O bond distances ranging from 1.97–2.08 Å. In the second Ir+3.75+ site, Ir+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ir–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three equivalent Ir+3.75+ atoms to form a mixture of distorted edge and corner-sharing OKIr3 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ir+3.75+ atoms. In the fourth O2- site, O2- is bonded to one K1+ and three equivalent Ir+3.75+ atoms to form a mixture of distorted edge and corner-sharing OKIr3 tetrahedra.

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Materials Data on K(WO3)6 by Materials Project

K(WO3)6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra. All K–O bond lengths are 3.36 Å. W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent W+5.83+ atoms.

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Materials Data on K(Mo6S7)2 by Materials Project

K(Mo6S7)2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (3.00 Å) and six longer (3.38 Å) K–S bond lengths. There are two inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.25+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.25+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms.

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Materials Data on K(CuSe)2 by Materials Project

K(CuSe)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.43 Å. Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.50+ atoms.

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Materials Data on K(WCl3)3 by Materials Project

K(WCl3)3 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cl1- atoms to form distorted KCl6 octahedra that share corners with six equivalent WCl5 square pyramids and edges with three equivalent KCl6 octahedra. All K–Cl bond lengths are 3.39 Å. W+2.67+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share corners with two equivalent KCl6 octahedra and corners with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of W–Cl bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one W+2.67+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+2.67+ atoms.

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Materials Data on K(CoAs)2 by Materials Project

K(CoAs)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All K–As bond lengths are 3.41 Å. Co+2.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.31 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Co+2.50+ atoms.

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Materials Data on K(Zr3I7)2 by Materials Project

K(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded in an octahedral geometry to six Zr+2.17+ atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) K–Zr bond lengths. There are two inequivalent Zr+2.17+ sites. In the first Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.91–3.05 Å. In the second Zr+2.17+ site, Zr+2.17+ is bonded to one K1+ and five I1- atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. There are a spread of Zr–I bond distances ranging from 2.93–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.17+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Zr+2.17+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Zr+2.17+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two Zr+2.17+ atoms.

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Materials Data on K(OsO3)2 by Materials Project

KOs2O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.99 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with twelve OsO6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are three shorter (3.14 Å) and three longer (3.17 Å) K–O bond lengths. There are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Os–O bond distances ranging from 1.92–1.94 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. All Os–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.

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Materials Data on K(V5S8)3 by Materials Project

K(V5S8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 2.86–3.11 Å. There are eight inequivalent V+3.13+ sites. In the first V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with two equivalent VS6 octahedra, corners with two equivalent VS5 square pyramids, and faces with two equivalent VS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.35–2.47 Å. In the second V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 pentagonal pyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS5 square pyramids, edges with three VS7 pentagonal bipyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–S bond distances ranging from 2.37–2.62 Å. In the third V+3.13+ site, V+3.13+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, a cornercorner with one VS6 pentagonal pyramid, a cornercorner with one VS5 square pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, and a faceface with one VS6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of V–S bond distances ranging from 2.31–2.46 Å. In the fourth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form distorted VS7 pentagonal bipyramids that share a cornercorner with one VS6 octahedra, a cornercorner with one VS5 square pyramid, edges with two VS7 pentagonal bipyramids, edges with two equivalent VS6 pentagonal pyramids, an edgeedge with one VS5 square pyramid, and a faceface with one VS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the fifth V+3.13+ site, V+3.13+ is bonded to five S2- atoms to form distorted VS5 square pyramids that share corners with two VS6 octahedra, a cornercorner with one VS7 pentagonal bipyramid, corners with two equivalent VS6 pentagonal pyramids, and edges with two VS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of V–S bond distances ranging from 2.12–2.55 Å. In the sixth V+3.13+ site, V+3.13+ is bonded to seven S2- atoms to form VS7 pentagonal bipyramids that share a cornercorner with one VS6 pentagonal pyramid, an edgeedge with one VS6 octahedra, an edgeedge with one VS7 pentagonal bipyramid, an edgeedge with one VS6 pentagonal pyramid, an edgeedge with one VS5 square pyramid, a faceface with one VS6 octahedra, and a faceface with one VS7 pentagonal bipyramid. There are a spread of V–S bond distances ranging from 2.39–2.54 Å. In the seventh V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.25–2.70 Å. In the eighth V+3.13+ site, V+3.13+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of V–S bond distances ranging from 2.30–2.79 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the fourth S2- site, S2- is bonded in a distorted linear geometry to two V+3.13+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.13+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three V+3.13+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four V+3.13+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three V+3.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four V+3.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five V+3.13+ atoms.

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Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.46 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms.

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Materials Data on K(Cu2As)2 by Materials Project

K(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form distorted edge-sharing KAs6 octahedra. All K–As bond lengths are 3.37 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.50 Å) and three longer (2.76 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.44 Å. As3- is bonded in a 10-coordinate geometry to three equivalent K1+ and seven Cu+1.25+ atoms.

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Materials Data on K(ThSe3)2 by Materials Project

K(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se+1.50- atoms. All K–Se bond lengths are 3.47 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.02 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra. In the second Se+1.50- site, Se+1.50- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Se–Se bond lengths.

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Materials Data on K(SbSe2)2 by Materials Project

K(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se+1.75- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.88 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.21 Å. In the second Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.40 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a 4-coordinate geometry to one K1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.43 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Sb3+ atoms.

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Materials Data on K(Mo3S4)2 by Materials Project

K(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.87 Å) and six longer (3.28 Å) K–S bond lengths. Mo+2.50+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Mo+2.50+ atoms.

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Materials Data on K(Ti3Se4)4 by Materials Project

K(Ti3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. All K–Se bond lengths are 3.41 Å. There are six inequivalent Ti+2.58+ sites. In the first Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.57–2.67 Å. In the second Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.68 Å. In the third Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fourth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fifth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. In the sixth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the seventh Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

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Materials Data on K(Nb3S4)2 by Materials Project

K(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.23 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

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Materials Data on K(SiAs)3 by Materials Project

K(SiAs)3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven As+1.67- atoms. There are a spread of K–As bond distances ranging from 3.48–3.86 Å. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a trigonal non-coplanar geometry to three As+1.67- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Si–As bond lengths. In the second Si+1.33+ site, Si+1.33+ is bonded in a water-like geometry to two equivalent As+1.67- atoms. Both Si–As bond lengths are 2.41 Å. In the third Si+1.33+ site, Si+1.33+ is bonded in a trigonal non-coplanar geometry to three As+1.67- atoms. There are two shorter (2.37 Å) and one longer (2.45 Å) Si–As bond lengths. There are three inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Si+1.33+ atoms. In the second As+1.67- site, As+1.67- is bonded to two equivalent K1+ and three Si+1.33+ atoms to form distorted edge-sharing AsK2Si3 trigonal bipyramids. In the third As+1.67- site, As+1.67- is bonded in a 3-coordinate geometry to one K1+ and three Si+1.33+ atoms.

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