cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199232
title: Materials Data on Ca3Cu2(ClO2)2 by Materials Project

description: Ca3Cu2O4Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.49 Å. There are four shorter (2.98 Å) and one longer (3.28 Å) Ca–Cl bond lengths. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.94 Å. The Cu–Cl bond length is 2.83 Å. O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Cu2+ atom.
DOI: 10.17188/1199233
title: Materials Data on LuSeClO3 by Materials Project

description: LuSeO3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded to five O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing LuCl2O5 pentagonal bipyramids. There are a spread of Lu–O bond distances ranging from 2.15–2.32 Å. There are one shorter (2.69 Å) and one longer (2.74 Å) Lu–Cl bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Se4+ atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms.
DOI: 10.17188/1199234
title: Materials Data on K2Os(Cl2O)2 by Materials Project

description: K2Os(OCl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.37 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.37 Å. There are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded in a distorted octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Os–O bond lengths are 1.76 Å. All Os–Cl bond lengths are 2.42 Å. In the second Os6+ site, Os6+ is bonded in a distorted octahedral geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Os–O bond lengths are 1.76 Å. All Os–Cl bond lengths are 2.42 Å. O2- is bonded in a single-bond geometry to one Os6+ atom. Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Os6+ atom.
DOI: 10.17188/1199235
title: Materials Data on ReNClF5 by Materials Project

description: ReNClF5 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two ReNClF5 ribbons oriented in the (1, 0, 1) direction. Re3+ is bonded in a distorted octahedral geometry to one N3+ and five F1- atoms. The Re–N bond length is 1.75 Å. There are a spread of Re–F bond distances ranging from 1.88–1.94 Å. N3+ is bonded in a linear geometry to one Re3+ and one Cl1- atom. The N–Cl bond length is 1.57 Å. Cl1- is bonded in a distorted linear geometry to one N3+ and one F1- atom. The Cl–F bond length is 2.64 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re3+ and one Cl1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re3+ atom.
DOI: 10.17188/1199236
title: Materials Data on Cs2Pd(IBr2)2 by Materials Project

description: Cs2Pd(IBr2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to three equivalent I1- and eight equivalent Br1- atoms. There are one shorter (4.27 Å) and two longer (4.31 Å) Cs–I bond lengths. There are a spread of Cs–Br bond distances ranging from 3.79–3.96 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.15 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.87 Å. There are a spread of I–Br bond distances ranging from 3.89–4.04 Å. Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.
DOI: 10.17188/1199237
title: Materials Data on Sr2LuBiO6 by Materials Project

description: BiLuSr2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.98 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. All Lu–O bond lengths are 2.20 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. All Bi–O bond lengths are 2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Lu3+, and one Bi5+ atom to form distorted corner-sharing OSr2LuBi tetrahedra.
DOI: 10.17188/1199238
title: Materials Data on Nb2Bi2PbO9 by Materials Project

description: PbBi2Nb2O9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent PbO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.82 Å) Pb–O bond lengths. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.96 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1199239
title: Materials Data on Sr2Cu(ClO)2 by Materials Project

description: Sr2CuO2Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Sr–O bond lengths are 2.63 Å. There are four shorter (3.07 Å) and one longer (3.39 Å) Sr–Cl bond lengths. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.99 Å. Both Cu–Cl bond lengths are 2.93 Å. O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Cu2+ atom.
DOI: 10.17188/1199240
title: Materials Data on Pb2ClOF by Materials Project

description: Pb2OClF crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to two equivalent O2-, three equivalent Cl1-, and two equivalent F1- atoms. Both Pb–O bond lengths are 2.34 Å. There are one shorter (3.17 Å) and two longer (3.48 Å) Pb–Cl bond lengths. Both Pb–F bond lengths are 2.56 Å. O2- is bonded to four equivalent Pb2+ atoms to form distorted OPb4 tetrahedra that share corners with four equivalent FPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra. Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ atoms. F1- is bonded to four equivalent Pb2+ atoms to form distorted FPb4 tetrahedra that share corners with four equivalent OPb4 tetrahedra, edges with two equivalent OPb4 tetrahedra, and edges with two equivalent FPb4 tetrahedra.
DOI: 10.17188/1199241
title: Materials Data on Cs2NaUCl6 by Materials Project

description: Cs2NaUCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent UCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent UCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. U3+ is bonded to six equivalent Cl1- atoms to form UCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–Cl bond lengths are 2.74 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one U3+ atom.
DOI: 10.17188/1199242
title: Materials Data on NbO by Materials Project

description: NbO crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.13 Å. O2- is bonded in a square co-planar geometry to four equivalent Nb2+ atoms.
DOI: 10.17188/1199243
title: Materials Data on NaHg2IO2 by Materials Project

description: NaHg2O2I crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and four equivalent I1- atoms. All Na–O bond lengths are 2.45 Å. All Na–I bond lengths are 3.81 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- and three equivalent I1- atoms. Both Hg–O bond lengths are 2.08 Å. There are two shorter (3.39 Å) and one longer (3.42 Å) Hg–I bond lengths. O2- is bonded to two equivalent Na1+ and two equivalent Hg2+ atoms to form a mixture of edge and corner-sharing ONa2Hg2 tetrahedra. I1- is bonded in a 6-coordinate geometry to four equivalent Na1+ and six equivalent Hg2+ atoms.
DOI: 10.17188/1199244
title: Materials Data on AsS3(ClF2)3 by Materials Project

description: AsF6SSClSCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 15880-17-8 molecules, two hydrogen sulfide molecules, two sulfur dichloride molecules, and two AsF6 clusters. In each AsF6 cluster, As1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1- atom.
DOI: 10.17188/1199245
title: Materials Data on CuBiSeO by Materials Project

description: BiCuSeO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiO sheet oriented in the (0, 0, 1) direction and one CuSe sheet oriented in the (0, 0, 1) direction. In the BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the CuSe sheet, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms.
DOI: 10.17188/1199246
title: Materials Data on CsEr6CI12 by Materials Project

description: CsEr6CI12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs is bonded in a cuboctahedral geometry to twelve I atoms. There are six shorter (4.26 Å) and six longer (4.30 Å) Cs–I bond lengths. Er is bonded in a 6-coordinate geometry to one C and five I atoms. The Er–C bond length is 2.49 Å. There are a spread of Er–I bond distances ranging from 2.99–3.51 Å. C is bonded in an octahedral geometry to six equivalent Er atoms. There are two inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and two equivalent Er atoms. In the second I site, I is bonded in a 4-coordinate geometry to one Cs and three equivalent Er atoms.
DOI: 10.17188/1199247
title: Materials Data on Cu5Se2(ClO4)2 by Materials Project

description: Cu5Se2(O4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. There are one shorter (2.26 Å) and one longer (2.63 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.51 Å. The Cu–Cl bond length is 2.77 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.03 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a 1-coordinate geometry to four Cu2+ atoms.
DOI: 10.17188/1199248
title: Materials Data on Cs2NaYCl6 by Materials Project

description: Cs2NaYCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent YCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.81 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Y3+ atom.
DOI: 10.17188/1199249
title: Materials Data on Sr5P3ClO12 by Materials Project

description: Sr5(PO4)3Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.92 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.06 Å. Both Sr–Cl bond lengths are 3.13 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Cl1- is bonded to six equivalent Sr2+ atoms to form distorted face-sharing ClSr6 octahedra.
DOI: 10.17188/1199250
title: Materials Data on Li10B14Cl2O25 by Materials Project

description: Li10B14O25Cl2 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent O2- and one Cl1- atom. All Li–O bond lengths are 2.02 Å. The Li–Cl bond length is 2.44 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one Cl1- atom to form distorted LiClO4 trigonal bipyramids that share corners with six BO4 tetrahedra and corners with five equivalent LiClO4 trigonal bipyramids. There are two shorter (2.08 Å) and two longer (2.18 Å) Li–O bond lengths. The Li–Cl bond length is 2.53 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six BO4 tetrahedra and corners with three equivalent LiClO4 trigonal bipyramids. There is three shorter (1.44 Å) and one longer (1.72 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent LiClO4 trigonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent B3+ atoms to form corner-sharing OB4 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted OLi2B2 tetrahedra that share a cornercorner with one ClLi6 octahedra, a cornercorner with one ClLi4 tetrahedra, and corners with seven OB4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with twelve equivalent OLi2B2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ atoms to form ClLi4 tetrahedra that share corners with twelve equivalent OLi2B2 tetrahedra.
DOI: 10.17188/1199251
title: Materials Data on K3NaFeCl6 by Materials Project

description: K3NaFeCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.39 Å. Na1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Fe–Cl bond lengths are 2.51 Å. Cl1- is bonded to four equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted corner, edge, and face-sharing ClK4NaFe octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1199252
title: Materials Data on KAs4IO6 by Materials Project

description: K(As2O3)2I crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one hydriodic acid molecule and one K(As2O3)2 sheet oriented in the (0, 0, 1) direction. In the K(As2O3)2 sheet, K1+ is bonded to twelve equivalent O2- atoms to form edge-sharing KO12 cuboctahedra. All K–O bond lengths are 3.19 Å. As3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.84 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent As3+ atoms.
DOI: 10.17188/1199253
title: Materials Data on Ba2BiSbO6 by Materials Project

description: Ba2BiSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.39 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. All Bi–O bond lengths are 2.34 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Bi3+, and one Sb5+ atom.
DOI: 10.17188/1199254
title: Materials Data on Ba2Cu3(BrO2)2 by Materials Project

description: Ba2Cu3O4Br2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.84 Å. All Ba–Br bond lengths are 3.32 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. O2- is bonded to two equivalent Ba2+ and three Cu2+ atoms to form distorted OBa2Cu3 trigonal bipyramids that share corners with eight equivalent BrBa4 tetrahedra, corners with three equivalent OBa2Cu3 trigonal bipyramids, edges with three equivalent OBa2Cu3 trigonal bipyramids, and faces with two equivalent OBa2Cu3 trigonal bipyramids. Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent BrBa4 tetrahedra, corners with sixteen equivalent OBa2Cu3 trigonal bipyramids, and edges with four equivalent BrBa4 tetrahedra.