cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270190
title: Materials Data on BaTi2O5 by Materials Project

description: BaTi2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.12 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.46 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom.
DOI: 10.17188/1270191
title: Materials Data on NaYCO3F2 by Materials Project

description: NaY(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.64 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.49 Å. There are two shorter (2.25 Å) and two longer (2.38 Å) Y–F bond lengths. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1270192
title: Materials Data on NaMo2(PO4)3 (SG:167) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1270193
title: Materials Data on RbP(OF)2 by Materials Project

description: RbP(OF)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.20 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Rb–F bond lengths. P5+ is bonded in a tetrahedral geometry to two equivalent O2- and two F1- atoms. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.60 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one P5+ atom.
DOI: 10.17188/1270194
title: Materials Data on Pb(SeO3)2 by Materials Project

description: Pb(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se5+ atom.
DOI: 10.17188/1270196
title: Materials Data on SbC(Cl2O)2 by Materials Project

description: CSb(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CSb(OCl2)2 clusters. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Sb–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In one of the CSb(OCl2)2 clusters, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. Sb5+ is bonded in an octahedral geometry to two O2- and four Cl1- atoms. Both Sb–O bond lengths are 2.21 Å. There are a spread of Sb–Cl bond distances ranging from 2.33–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C3+ and one Sb5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1270197
title: Materials Data on Na5Mn3F14 (SG:33) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1270198
title: Materials Data on Ba(AuF6)2 by Materials Project

description: BaBa3(AuF6)8 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3(AuF6)8 framework. In the Ba3(AuF6)8 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.76 Å) and four longer (2.77 Å) Ba–F bond lengths. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. In the second Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom.
DOI: 10.17188/1270200
title: Materials Data on Rb3PO4 by Materials Project

description: Rb3PO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.06 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.29 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one P5+ atom.
DOI: 10.17188/1270201
title: Materials Data on Ca(PtO2)2 by Materials Project

description: CaPt2O4 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. Pt3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. O2- is bonded in a see-saw-like geometry to two equivalent Ca2+ and two equivalent Pt3+ atoms.
DOI: 10.17188/1270203
title: Materials Data on KCBr(NO2)2 by Materials Project

description: KCBr(NO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one KCBr(NO2)2 cluster. K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.89 Å) and one longer (2.71 Å) K–O bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- atoms. There is one shorter (0.97 Å) and one longer (1.62 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 3-coordinate geometry to one C4+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.49 Å) N–O bond length. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 0.99–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one N1-, and one Br5+ atom. The O–Br bond length is 2.09 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two N1- atoms. Br5+ is bonded in a single-bond geometry to one O2- atom.
DOI: 10.17188/1270205
title: Materials Data on MoS2N2Cl5 by Materials Project

description: MoNSCl5NS crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dithiadiazetidine molecule and two MoNSCl5 clusters. In each MoNSCl5 cluster, Mo6+ is bonded in a distorted trigonal bipyramidal geometry to one N+1.50+ and four Cl1- atoms. The Mo–N bond length is 1.79 Å. There are a spread of Mo–Cl bond distances ranging from 2.33–2.37 Å. N+1.50+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a distorted water-like geometry to one N+1.50+ and one Cl1- atom. The S–Cl bond length is 2.06 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1270207
title: Materials Data on RbLu3F10 by Materials Project

description: RbLu3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.99–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.98 Å) and four longer (3.01 Å) Rb–F bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.12–2.30 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.14–2.41 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Lu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Rb1+ and two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms.
DOI: 10.17188/1270208
title: Materials Data on K2Mo(I2O7)2 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1270209
title: Materials Data on AgHg2AsO4 by Materials Project

description: AgHg2AsO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ag1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.34 Å. Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.43 Å. As3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Hg2+, and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one As3+ atom.
DOI: 10.17188/1270210
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted linear geometry to two equivalent S2- and four equivalent I1- atoms. Both Ag–S bond lengths are 2.50 Å. All Ag–I bond lengths are 3.54 Å. S2- is bonded to six equivalent Ag1+ atoms to form SAg6 octahedra that share corners with six equivalent SAg6 octahedra and faces with eight equivalent IAg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded to twelve equivalent Ag1+ atoms to form IAg12 cuboctahedra that share corners with twelve equivalent IAg12 cuboctahedra, faces with six equivalent IAg12 cuboctahedra, and faces with eight equivalent SAg6 octahedra.
DOI: 10.17188/1270211
title: Materials Data on Na2ZrSi2O7 by Materials Project

description: Na2ZrSi2O7 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.93 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.17 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 three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–54°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1270212
title: Materials Data on NaPO3 by Materials Project

description: NaPO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with two equivalent NaO6 octahedra, corners with five PO4 tetrahedra, edges with two equivalent NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with five PO4 tetrahedra, edges with two equivalent NaO6 pentagonal pyramids, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.30–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three equivalent NaO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–74°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and an edgeedge with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms.
DOI: 10.17188/1270213
title: Materials Data on K2Cu3(AsO3)4 by Materials Project

description: K2Cu3(As2O6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.13 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are four shorter (1.98 Å) and two longer (2.64 Å) Cu–O bond lengths. There are two inequivalent As+4.50+ sites. In the first As+4.50+ site, As+4.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. In the second As+4.50+ site, As+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.81 Å) and one longer (1.86 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu+1.33+ and one As+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+1.33+ and two As+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Cu+1.33+, and one As+4.50+ atom.