cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1317124
title: Materials Data on AgPtO2 by Materials Project

description: PtAgO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.05 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.18 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.86 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pt2+ and two Ag2+ atoms to form a mixture of edge and corner-sharing OAg2Pt2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Pt2+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1317125
title: Materials Data on AgPtO2 by Materials Project

description: PtAgO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pt2+ is bonded to five O2- atoms to form distorted edge-sharing PtO5 square pyramids. There are a spread of Pt–O bond distances ranging from 2.04–2.26 Å. Ag2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.19 Å) and one longer (2.50 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pt2+ and one Ag2+ atom to form a mixture of distorted edge and corner-sharing OAgPt3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt2+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1317126
title: Materials Data on TlAuO2 by Materials Project

description: AuTlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. Tl1+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.33 Å. O2- is bonded to one Au3+ and three equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OTl3Au tetrahedra.
DOI: 10.17188/1317127
title: Materials Data on BaAuO2 by Materials Project

description: BaAuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ba–O bond distances ranging from 2.75–2.80 Å. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Au2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and one Au2+ atom to form a mixture of distorted corner and edge-sharing OBa4Au square pyramids.
DOI: 10.17188/1317128
title: Materials Data on TlAgO2 by Materials Project

description: AgTlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.31 Å. O2- is bonded to one Ag1+ and three equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OTl3Ag tetrahedra.
DOI: 10.17188/1317129
title: Materials Data on CuBrO2 by Materials Project

description: CuO2Br crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two CuO2Br sheets oriented in the (0, 1, 0) direction. Cu is bonded in a distorted rectangular see-saw-like geometry to two equivalent O and two equivalent Br atoms. Both Cu–O bond lengths are 1.92 Å. Both Cu–Br bond lengths are 2.44 Å. O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.32 Å. Br is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1317130
title: Materials Data on CuPdO2 by Materials Project

description: PdCuO2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.05 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. O2- is bonded to two equivalent Pd2+ and two equivalent Cu2+ atoms to form a mixture of corner and edge-sharing OCu2Pd2 tetrahedra.
DOI: 10.17188/1317131
title: Materials Data on AgClO2 by Materials Project

description: AgO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to one O and five equivalent Cl atoms to form a mixture of edge and corner-sharing AgCl5O octahedra. The corner-sharing octahedral tilt angles are 3°. The Ag–O bond length is 2.75 Å. There are four shorter (2.71 Å) and one longer (2.87 Å) Ag–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. Cl is bonded to five equivalent Ag atoms to form a mixture of edge and corner-sharing ClAg5 square pyramids.
DOI: 10.17188/1317132
title: Materials Data on PbAuO2 by Materials Project

description: AuPbO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.03 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.03 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are four shorter (2.51 Å) and two longer (2.56 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.24 Å) and four longer (2.35 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Au2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra. In the second O2- site, O2- is bonded to one Au2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.
DOI: 10.17188/1317133
title: Materials Data on PbAuO2 by Materials Project

description: AuPbO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.01 Å. Pb2+ is bonded to six equivalent O2- atoms to form edge-sharing PbO6 octahedra. All Pb–O bond lengths are 2.44 Å. O2- is bonded to one Au2+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.
DOI: 10.17188/1317134
title: Materials Data on AgClO2 by Materials Project

description: AgClO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two AgCl ribbons oriented in the (-1, 0, 1) direction. In each AgCl ribbon, Ag is bonded in a linear geometry to two equivalent Cl atoms. Both Ag–Cl bond lengths are 2.40 Å. Cl is bonded in an L-shaped geometry to two equivalent Ag atoms.
DOI: 10.17188/1317135
title: Materials Data on AgClO2 by Materials Project

description: AgO2Cl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgO2Cl sheets oriented in the (1, 0, 0) direction. Ag is bonded to two equivalent O and four equivalent Cl atoms to form a mixture of edge and corner-sharing AgCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. Both Ag–O bond lengths are 2.74 Å. There are two shorter (2.64 Å) and two longer (2.71 Å) Ag–Cl bond lengths. O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.24 Å. Cl is bonded in a see-saw-like geometry to four equivalent Ag atoms.
DOI: 10.17188/1317136
title: Materials Data on AuClO2 by Materials Project

description: AuClO2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two AuCl ribbons oriented in the (1, 0, 1) direction. In each AuCl ribbon, Au5+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Au–Cl bond lengths are 2.37 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent Au5+ atoms.
DOI: 10.17188/1317137
title: Materials Data on AgPbO2 by Materials Project

description: AgPbO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Ag–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.31 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OAgPb3 tetrahedra. In the second O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OAgPb3 tetrahedra.
DOI: 10.17188/1317138
title: Materials Data on CuClO2 by Materials Project

description: CuO2Cl crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two CuO2Cl sheets oriented in the (0, 1, 0) direction. Cu is bonded in a rectangular see-saw-like geometry to two equivalent O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.92 Å. Both Cu–Cl bond lengths are 2.29 Å. O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. Cl is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1317139
title: Materials Data on AgPbO2 by Materials Project

description: AgPbO2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. In the second Ag2+ site, Ag2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.10 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.31 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are four shorter (2.51 Å) and two longer (2.55 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OAgPb3 tetrahedra. In the second O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OAgPb3 tetrahedra.
DOI: 10.17188/1317140
title: Materials Data on AgAsO2 by Materials Project

description: AgAsO2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ag1+ is bonded in a 5-coordinate geometry to one As3+ and four O2- atoms. The Ag–As bond length is 2.52 Å. There are a spread of Ag–O bond distances ranging from 2.35–2.67 Å. As3+ is bonded in a 3-coordinate geometry to one Ag1+ and three O2- atoms. There are a spread of As–O bond distances ranging from 1.74–1.86 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ag1+ and one As3+ atom to form a mixture of distorted edge and corner-sharing OAg3As tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two equivalent As3+ atoms.
DOI: 10.17188/1317141
title: Materials Data on CuBrO2 by Materials Project

description: CuO2Br crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CuO2Br ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to two O and two equivalent Br atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Br bond lengths are 2.41 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to two O and two equivalent Br atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. Both Cu–Br bond lengths are 2.41 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. There are two inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two equivalent Cu atoms. In the second Br site, Br is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1317142
title: Materials Data on CsAuO2 by Materials Project

description: CsAuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (3.00 Å) and four longer (3.26 Å) Cs–O bond lengths. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to three equivalent Cs1+ and two equivalent Au3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs3Au2 trigonal bipyramids.
DOI: 10.17188/1317143
title: Materials Data on PbAuO2 by Materials Project

description: AuPbO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.01 Å. Pb2+ is bonded to six equivalent O2- atoms to form distorted edge-sharing PbO6 octahedra. All Pb–O bond lengths are 2.43 Å. O2- is bonded to one Au2+ and three equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.
DOI: 10.17188/1317144
title: Materials Data on CuClO2 by Materials Project

description: CuO2Cl crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one CuO2Cl ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to two O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.93 Å. Both Cu–Cl bond lengths are 2.29 Å. In the second Cu site, Cu is bonded in a distorted square co-planar geometry to two O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.93 Å. Both Cu–Cl bond lengths are 2.29 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cu and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.
DOI: 10.17188/1317145
title: Materials Data on AuO2F by Materials Project

description: AuO2F crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two AuO2F sheets oriented in the (0, 1, 0) direction. Au5+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Au–O bond lengths are 2.05 Å. Both Au–F bond lengths are 2.13 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one O2- atom. The O–O bond length is 1.32 Å. F1- is bonded in a bent 120 degrees geometry to two equivalent Au5+ atoms.
DOI: 10.17188/1317146
title: Materials Data on AgO2F by Materials Project

description: AgO2F crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two AgO2F sheets oriented in the (0, 1, 0) direction. Ag is bonded in a square co-planar geometry to two equivalent O and two equivalent F atoms. Both Ag–O bond lengths are 2.10 Å. Both Ag–F bond lengths are 2.14 Å. O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.30 Å. F is bonded in a bent 120 degrees geometry to two equivalent Ag atoms.
DOI: 10.17188/1317147
title: Materials Data on TlCuO2 by Materials Project

description: CuTlO2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. Tl3+ is bonded to six equivalent O2- atoms to form edge-sharing TlO6 octahedra. All Tl–O bond lengths are 2.33 Å. O2- is bonded to one Cu1+ and three equivalent Tl3+ atoms to form a mixture of distorted corner and edge-sharing OTl3Cu tetrahedra.
DOI: 10.17188/1317148
title: Materials Data on CaAgO2 by Materials Project

description: CaAgO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ca–O bond lengths. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.39 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Ag2+ atoms to form a mixture of corner and edge-sharing OCa2Ag4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag2+ atoms to form OCa4Ag2 octahedra that share corners with six equivalent OCa4Ag2 octahedra and edges with twelve OCa2Ag4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317149
title: Materials Data on MgCuO2 by Materials Project

description: CuOMgO is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.10 Å) and four longer (2.16 Å) Mg–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Cu2+ atoms to form OMg4Cu2 octahedra that share corners with six equivalent OMg4Cu2 octahedra and edges with twelve OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1317150
title: Materials Data on MgAuO2 by Materials Project

description: MgAuO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are two shorter (2.07 Å) and four longer (2.22 Å) Mg–O bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Au2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Au2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Mg2+ and one Au2+ atom.
DOI: 10.17188/1317151
title: Materials Data on AuBrO2 by Materials Project

description: AuO2Br crystallizes in the orthorhombic C222_1 space group. The structure is two-dimensional and consists of two AuO2Br sheets oriented in the (0, 1, 0) direction. Au5+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two equivalent Br1- atoms. Both Au–O bond lengths are 2.11 Å. Both Au–Br bond lengths are 2.56 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Au5+ and one O2- atom. The O–O bond length is 1.32 Å. Br1- is bonded in a distorted water-like geometry to two equivalent Au5+ atoms.
DOI: 10.17188/1317152
title: Materials Data on BaCuO2 by Materials Project

description: BaCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to seven O2- atoms to form a mixture of distorted corner, edge, and face-sharing BaO7 pentagonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.67–2.88 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form distorted OBa5Cu octahedra that share corners with four equivalent OBa5Cu octahedra, corners with seven equivalent OBa2Cu3 trigonal bipyramids, edges with eight equivalent OBa5Cu octahedra, and faces with two equivalent OBa2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with seven equivalent OBa5Cu octahedra, corners with four equivalent OBa2Cu3 trigonal bipyramids, edges with two equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–56°.