cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1266082
title: Materials Data on Ta2Se17Br12 by Materials Project

description: (Ta)2(Se)17(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, four tantalum molecules, and two Se clusters. In each Se cluster, there are seventeen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.33 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.32 Å) and one longer (2.47 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.45 Å. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.34 Å. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.41 Å. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.57 Å. In the tenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.39 Å. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.36 Å. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.35 Å. In the thirteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.56 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the sixteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.40 Å. In the seventeenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms.
DOI: 10.17188/1266083
title: Materials Data on Zn3As2(HO)16 by Materials Project

description: Zn3As2(HO)16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent AsO4 tetrahedra. There are four shorter (2.06 Å) and two longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.14 Å) Zn–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and three H1+ atoms.
DOI: 10.17188/1266087
title: Materials Data on Bi4RuI2 by Materials Project

description: RuBi4I2 crystallizes in the tetragonal I4/m space group. The structure is one-dimensional and consists of two RuBi4I2 ribbons oriented in the (0, 0, 1) direction. Ru is bonded in a 8-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.88 Å. There are four shorter (2.80 Å) and four longer (2.94 Å) Ru–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent I atoms. There are one shorter (3.22 Å) and one longer (3.24 Å) Bi–I bond lengths. I is bonded in a 2-coordinate geometry to two equivalent Bi atoms.
DOI: 10.17188/1266088
title: Materials Data on Bi4RuBr2 by Materials Project

description: RuBi4Br2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two RuBi4Br2 ribbons oriented in the (0, 1, 0) direction. Ru is bonded in a 8-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.88 Å. There are a spread of Ru–Bi bond distances ranging from 2.79–2.94 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Bi–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms.
DOI: 10.17188/1266089
title: Materials Data on BiAuBr6 by Materials Project

description: AuBiBr6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.46 Å) and two longer (2.48 Å) Au–Br bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. All Au–Br bond lengths are 2.47 Å. In the third Au3+ site, Au3+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Au–Br bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.79–3.40 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Bi–Br bond distances ranging from 2.91–3.23 Å. There are twelve inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Au3+ and one Bi3+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Au3+ and one Bi3+ atom. In the seventh Br1- site, Br1- is bonded in a water-like geometry to one Au3+ and one Bi3+ atom. In the eighth Br1- site, Br1- is bonded in a distorted water-like geometry to one Au3+ and one Bi3+ atom. In the ninth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the tenth Br1- site, Br1- is bonded in a water-like geometry to two Bi3+ atoms. In the eleventh Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the twelfth Br1- site, Br1- is bonded in a water-like geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1266091
title: Materials Data on GePdS3 by Materials Project

description: PdGeS3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two PdGeS3 ribbons oriented in the (0, 1, 0) direction. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Pd–S bond lengths. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.25–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one Ge4+ atom.
DOI: 10.17188/1266092
title: Materials Data on Na8Hg3 by Materials Project

description: Na8Hg3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are a spread of Na–Hg bond distances ranging from 3.17–3.44 Å. In the second Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three Hg atoms. There are a spread of Na–Hg bond distances ranging from 3.25–3.35 Å. In the third Na site, Na is bonded to four Hg atoms to form a mixture of distorted edge and corner-sharing NaHg4 tetrahedra. There are one shorter (3.23 Å) and three longer (3.39 Å) Na–Hg bond lengths. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four Hg atoms. There are one shorter (3.25 Å) and three longer (3.34 Å) Na–Hg bond lengths. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight Na atoms. In the third Hg site, Hg is bonded in a distorted q6 geometry to ten Na atoms.
DOI: 10.17188/1266093
title: Materials Data on P2S5 by Materials Project

description: P2S5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P2S5 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the eighth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the ninth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the tenth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1266094
title: Materials Data on CsGd(CO3)2 by Materials Project

description: CsGd(CO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.49 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.54 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Gd3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two Gd3+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Gd3+, and one C4+ atom.
DOI: 10.17188/1266097
title: Materials Data on Li6Zr2O7 by Materials Project

description: Li6Zr2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three equivalent ZrO6 octahedra, corners with six LiO5 square pyramids, edges with three equivalent ZrO6 octahedra, and edges with five LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent ZrO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with nine LiO5 square pyramids, edges with four equivalent ZrO6 octahedra, and edges with four LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one ZrO6 octahedra, and edges with eleven LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Zr–O bond distances ranging from 2.06–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form OLi4Zr2 octahedra that share corners with six OLi5Zr octahedra and edges with ten OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. In the fourth O2- site, O2- is bonded to five Li1+ and one Zr4+ atom to form a mixture of corner and edge-sharing OLi5Zr octahedra. The corner-sharing octahedra tilt angles range from 4–19°.
DOI: 10.17188/1266098
title: Materials Data on Rb4Nb11O30 by Materials Project

description: Rb4Nb11O30 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.25 Å) and three longer (3.26 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded to six O atoms to form distorted RbO6 octahedra that share corners with twelve NbO6 octahedra. The corner-sharing octahedra tilt angles range from 69–78°. There are three shorter (3.28 Å) and three longer (3.53 Å) Rb–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with five NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–69°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–78°. There are three shorter (1.92 Å) and three longer (2.12 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four equivalent RbO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Nb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Rb and two Nb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Rb and three equivalent Nb atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Nb atoms.
DOI: 10.17188/1266099
title: Materials Data on K2Ni12As7 by Materials Project

description: K2Ni12As7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three equivalent NiAs5 square pyramids, edges with nine NiAs4 tetrahedra, and faces with two equivalent KAs6 pentagonal pyramids. All K–As bond lengths are 3.03 Å. In the second K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 pentagonal pyramids that share corners with six equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with twelve NiAs4 tetrahedra, and faces with two equivalent KAs6 pentagonal pyramids. All K–As bond lengths are 3.08 Å. There are four inequivalent Ni+1.58+ sites. In the first Ni+1.58+ site, Ni+1.58+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent KAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, edges with three KAs6 pentagonal pyramids, an edgeedge with one NiAs5 square pyramid, and edges with four NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the second Ni+1.58+ site, Ni+1.58+ is bonded to five As3- atoms to form distorted NiAs5 square pyramids that share corners with four KAs6 pentagonal pyramids, corners with four equivalent NiAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one KAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with seven NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.42–2.66 Å. In the third Ni+1.58+ site, Ni+1.58+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four KAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with ten NiAs4 tetrahedra, an edgeedge with one KAs6 pentagonal pyramid, edges with four equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.28–2.41 Å. In the fourth Ni+1.58+ site, Ni+1.58+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent KAs6 pentagonal pyramids, corners with two equivalent NiAs5 square pyramids, corners with twelve NiAs4 tetrahedra, edges with three KAs6 pentagonal pyramids, edges with two equivalent NiAs5 square pyramids, and edges with three NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.36–2.43 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Ni+1.58+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+ and seven Ni+1.58+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+ and seven Ni+1.58+ atoms.