cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270037
title: Materials Data on Ti(Ag4S3)2 by Materials Project

description: Ag8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ti–S bond distances ranging from 2.29–2.31 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.46 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.75 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.20 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.29 Å. In the seventh Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.62–2.72 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.75 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to eight Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to one Ti4+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms.
DOI: 10.17188/1270038
title: Materials Data on TlF by Materials Project

description: TlF is gamma CuTi structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one TlF sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded to five equivalent F1- atoms to form a mixture of distorted edge and corner-sharing TlF5 square pyramids. There are one shorter (2.49 Å) and four longer (2.79 Å) Tl–F bond lengths. F1- is bonded to five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing FTl5 trigonal bipyramids.
DOI: 10.17188/1270040
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270041
title: Materials Data on Sr2Fe2Se2OF2 (SG:139) 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: 10.17188/1270042
title: Materials Data on NaLa(SO4)2 by Materials Project

description: NaLa(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.02 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one La3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent La3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom.
DOI: 10.17188/1270043
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. All Al–O bond lengths are 1.74 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. All P–O bond lengths are 1.53 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1270045
title: Materials Data on Na2TiS2O by Materials Project

description: Na2TiS2O 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 five S2- and one O2- atom to form NaS5O octahedra that share corners with five NaS5O octahedra, corners with three equivalent TiS2O2 tetrahedra, edges with eight NaS5O octahedra, and edges with two equivalent TiS2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 9–71°. There are a spread of Na–S bond distances ranging from 2.85–3.01 Å. The Na–O bond length is 2.91 Å. In the second Na1+ site, Na1+ is bonded to five S2- and one O2- atom to form distorted NaS5O octahedra that share corners with five NaS5O octahedra, corners with three equivalent TiS2O2 tetrahedra, edges with eight NaS5O octahedra, and edges with two equivalent TiS2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 6–71°. There are a spread of Na–S bond distances ranging from 2.84–3.03 Å. The Na–O bond length is 2.49 Å. Ti4+ is bonded to two S2- and two equivalent O2- atoms to form TiS2O2 tetrahedra that share corners with six NaS5O octahedra, corners with two equivalent TiS2O2 tetrahedra, and edges with four NaS5O octahedra. The corner-sharing octahedra tilt angles range from 13–77°. There are one shorter (2.24 Å) and one longer (2.25 Å) Ti–S bond lengths. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Na1+ and one Ti4+ atom to form distorted SNa5Ti octahedra that share corners with five SNa5Ti octahedra, corners with three equivalent ONa2Ti2 trigonal pyramids, edges with eight SNa5Ti octahedra, and edges with two equivalent ONa2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–63°. In the second S2- site, S2- is bonded to five Na1+ and one Ti4+ atom to form distorted SNa5Ti octahedra that share corners with five SNa5Ti octahedra, corners with three equivalent ONa2Ti2 trigonal pyramids, edges with eight SNa5Ti octahedra, and edges with two equivalent ONa2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 8–63°. O2- is bonded to two Na1+ and two equivalent Ti4+ atoms to form distorted ONa2Ti2 trigonal pyramids that share corners with six SNa5Ti octahedra, corners with two equivalent ONa2Ti2 trigonal pyramids, and edges with four SNa5Ti octahedra. The corner-sharing octahedra tilt angles range from 15–83°.
DOI: 10.17188/1270046
title: Materials Data on Na3Li3V2F12 (SG:230) 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: 10.17188/1270047
title: Materials Data on CaGaBO4 by Materials Project

description: CaGaBO4 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.61 Å. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one Ga3+, and one B3+ atom.
DOI: 10.17188/1270048
title: Materials Data on BCl(OF2)2 by Materials Project

description: BF4ClO2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules and four BF4 clusters. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.39–1.45 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1270049
title: Materials Data on SrLi2Nb2O7 by Materials Project

description: Li2SrNb2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.13 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Nb–O bond distances ranging from 1.89–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Sr2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLi4Nb trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1270051
title: Materials Data on Li2CaTa2O7 by Materials Project

description: Li2CaTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.09 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.80 Å) Ca–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1270052
title: Materials Data on BaAg2(HgO2)2 by Materials Project

description: BaAg2(HgO2)2 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.92 Å. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. Hg2+ is bonded in a distorted linear geometry to four equivalent O2- atoms. There are two shorter (2.05 Å) and two longer (2.90 Å) Hg–O bond lengths. O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ag1+, and two equivalent Hg2+ atoms.
DOI: 10.17188/1270053
title: Materials Data on K2Ag4Pt3(NO2)12 by Materials Project

description: (KAg2(NO2)6)2(Pt)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six platinum molecules and one KAg2(NO2)6 framework. In the KAg2(NO2)6 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.26 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.59 Å. In the second Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.94 Å. There are six inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fifth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and one N+1.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one N+1.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+1.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom.
DOI: 10.17188/1270054
title: Materials Data on NO2 by Materials Project

description: NO2 crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of twelve nitrous acid molecules. N is bonded in a 2-coordinate geometry to two equivalent O atoms. Both N–O bond lengths are 1.21 Å. O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1270055
title: Materials Data on S by Materials Project

description: S is alpha-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of six octasulfur molecules. there are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.06 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms.
DOI: 10.17188/1270056
title: Materials Data on LaF3 by Materials Project

description: LaF3 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve F1- atoms to form a mixture of face, edge, and corner-sharing LaF12 cuboctahedra. There are a spread of La–F bond distances ranging from 2.53–2.79 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.37–2.92 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing FLa4 tetrahedra. In the second F1- site, F1- is bonded in a 12-coordinate geometry to four La3+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1270057
title: Materials Data on CuAsPbO4 by Materials Project

description: CuPbAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.98 Å. As5+ 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, one Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu1+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one As5+ atom.