cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267499
title: Materials Data on V2ZnO6 (SG:12) 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: 10.6084/m9.figshare.13664570
title: 1kg

description: 1kg phase 3 formatted for use with evolutionary pipeline.
DOI: 10.17188/1267500
title: Materials Data on Li3UO4 by Materials Project

description: Li3UO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four UO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.12 Å) and four longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent UO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–O bond lengths. There are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.25 Å) U–O bond lengths. In the second U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, and edges with twelve LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.25 Å) U–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one U5+ atom to form a mixture of edge and corner-sharing OLi5U octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and two longer (2.25 Å) O–Li bond lengths. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent U5+ atoms to form OLi4U2 octahedra that share corners with six OLi4U2 octahedra and edges with twelve OLi5U octahedra. The corner-sharing octahedral tilt angles are 0°. Both O–Li bond lengths are 2.25 Å.
DOI: 10.17188/1267501
title: Materials Data on Pb2O by Materials Project

description: Pb2O is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Pb is bonded in a linear geometry to two equivalent O atoms. Both Pb–O bond lengths are 2.37 Å. O is bonded to four equivalent Pb atoms to form corner-sharing OPb4 tetrahedra.
DOI: 10.17188/1267502
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.54 Å) and two longer (2.82 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.76 Å) and three longer (3.46 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.40 Å) and three longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one C4+ atom.
DOI: 10.17188/1267503
title: Materials Data on Tb(NiP)2 by Materials Project

description: TbNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Tb–P bond lengths are 2.98 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.32 Å.
DOI: 10.17188/1267504
title: Materials Data on Ba2CdReO6 by Materials Project

description: Ba2ReCdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent CdO6 octahedra. All Ba–O bond lengths are 3.00 Å. Re6+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.94 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.29 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Re6+, and one Cd2+ atom.
DOI: 10.17188/1267505
title: Materials Data on K4CO4 by Materials Project

description: K4CO4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.55 Å) and three longer (3.20 Å) K–O bond lengths. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a distorted single-bond geometry to six equivalent K1+ and one C4+ atom.
DOI: 10.17188/1267506
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.42 Å. O2- is bonded in a 1-coordinate geometry to four equivalent Li1+ and one C4+ atom.
DOI: 10.18112/openneuro.ds003027.v1.2.0
title: plp_nf1_dMRI_fMRI
DOI: 10.17188/1267507
title: Materials Data on Zn2P2O7 by Materials Project

description: Zn2P2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1267508
title: Materials Data on AgClO4 by Materials Project

description: AgClO4 is Silicon tetrafluoride-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four silver molecules and four ClO4 clusters. In each ClO4 cluster, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1267509
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Al3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.77 Å. P5+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All P–O bond lengths are 2.54 Å. O2- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent P5+ atoms.
DOI: 10.17188/1267510
title: Materials Data on GaAgSe2 by Materials Project

description: AgGaSe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with eight equivalent GaSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight equivalent AgSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Se2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Ag2 tetrahedra.
DOI: 10.17188/1267511
title: Materials Data on YBi2IO4 by Materials Project

description: YBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.65 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267512
title: Materials Data on NbTlBr4O by Materials Project

description: NbTlOBr4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbTlOBr4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. All Nb–Br bond lengths are 2.58 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.39–3.51 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1267513
title: Materials Data on Ba2I2O by Materials Project

description: Ba2OI2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and five equivalent I1- atoms. Both Ba–O bond lengths are 2.55 Å. There are a spread of Ba–I bond distances ranging from 3.64–3.81 Å. O2- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing OBa4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.
DOI: 10.17188/1267514
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.27 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one C4+ atom.
DOI: 10.17188/1267515
title: Materials Data on Ca4Bi2O by Materials Project

description: Ca4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Bi and one O atom to form a mixture of distorted edge and corner-sharing CaBi5O octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (3.26 Å) and four longer (3.39 Å) Ca–Bi bond lengths. The Ca–O bond length is 2.74 Å. In the second Ca site, Ca is bonded in a linear geometry to four equivalent Bi and two equivalent O atoms. All Ca–Bi bond lengths are 3.34 Å. Both Ca–O bond lengths are 2.38 Å. Bi is bonded in a 9-coordinate geometry to nine Ca atoms. O is bonded to six Ca atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267516
title: Materials Data on Na4CO4 (SG:215) 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: 10.17188/1267517
title: Materials Data on HoGeAu by Materials Project

description: HoAuGe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ge atoms. There are three shorter (2.99 Å) and three longer (3.35 Å) Ho–Au bond lengths. There are three shorter (2.99 Å) and three longer (3.35 Å) Ho–Ge bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Ge atoms. There are three shorter (2.66 Å) and one longer (3.03 Å) Au–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Au atoms.
DOI: 10.17188/1267518
title: Materials Data on PrBi2BrO4 by Materials Project

description: PrBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.49 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Br bond lengths are 3.55 Å. O2- is bonded to two equivalent Pr3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OPr2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267519
title: Materials Data on OsO4 by Materials Project

description: OsO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two OsO4 clusters. Os8+ is bonded in a tetrahedral geometry to four O2- atoms. All Os–O bond lengths are 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom.
DOI: 10.17188/1267520
title: Materials Data on AlBiO3 (SG:161) 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: 10.17188/1267521
title: Materials Data on Th3Sb4 by Materials Project

description: Th3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Th4+ is bonded to eight equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing ThSb8 hexagonal bipyramids. There are four shorter (3.24 Å) and four longer (3.31 Å) Th–Sb bond lengths. Sb3- is bonded to six equivalent Th4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbTh6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.
DOI: 10.17188/1267551
title: Materials Data on DyBi2ClO4 by Materials Project

description: DyBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Dy–O bond lengths are 2.39 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Cl bond lengths are 3.42 Å. O2- is bonded to two equivalent Dy3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ODy2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267552
title: Materials Data on YbBi2BrO4 by Materials Project

description: YbBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Yb–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Br bond lengths are 3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Br bond lengths are 3.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OYb2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight Bi3+ atoms.
DOI: 10.17188/1267553
title: Materials Data on Nd2Ti2S2O5 by Materials Project

description: Nd2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.88 Å) and one longer (3.06 Å) Nd–S bond lengths. All Nd–O bond lengths are 2.52 Å. Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.95 Å. There is one shorter (1.81 Å) and four longer (1.98 Å) Ti–O bond length. S2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Ti4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1267554
title: Materials Data on PbCClO2 by Materials Project

description: PbCO2Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. There are two shorter (2.54 Å) and two longer (2.77 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 3.09–3.27 Å. C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one C3+ atom. Cl1- is bonded in a 5-coordinate geometry to five equivalent Pb2+ atoms.
DOI: 10.17188/1267555
title: Materials Data on Sr2Cu3O5 by Materials Project

description: Sr2Cu3O5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.64 Å) and two longer (2.66 Å) Sr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with seven OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, an edgeedge with one OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OSr4Cu2 octahedra, corners with five equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, faces with two equivalent OSr4Cu2 octahedra, and faces with two equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form OSr4Cu2 octahedra that share corners with ten OSr4Cu2 octahedra, corners with four equivalent OSr2Cu3 trigonal bipyramids, edges with two equivalent OSr4Cu2 octahedra, edges with two equivalent OSr2Cu3 trigonal bipyramids, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1267556
title: Materials Data on Bi2SeO2 by Materials Project

description: Bi2O2Se crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Bi3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Bi–Se bond lengths are 3.32 Å. All Bi–O bond lengths are 2.34 Å. Se2- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.