cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262383
title: Materials Data on Ba2Tb2Ti2Cu2O11 by Materials Project

description: Tb2Ba2Cu2Ti2O11 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent TbO12 cuboctahedra, a faceface with one TbO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.19 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.44 Å. In the second Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share corners with four equivalent TbO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent TbO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.61 Å) and four longer (2.76 Å) Tb–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is one shorter (1.88 Å) and five longer (1.97 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.96 Å) and one longer (2.50 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Tb3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Cu2+ atoms.
DOI: 10.5281/zenodo.3755089
title: IODP Expedition 362 Compressional strength (penetrometer)

description: Compressional strength was measured on section halves using a Humbolt Manufacturing Pocket Penetrometer. The penetrometer is only suitable for sediment not affected by cementation (i.e., saturated, clay-rich, soft sediment). Shear strength can be calculated from the measured compressional strength. Compressional strength measurements should be considered only approximate, particularly because the influence of pore pressure changes during the undrained experiment cannot be estimated. Report includes compressional strength results, penetration direction, and adapter foot information.
DOI: 10.17188/1262384
title: Materials Data on UPO5 by Materials Project

description: UPO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one UO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.17–2.58 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two U5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two U5+ and one P5+ atom.
DOI: 10.5281/zenodo.3755088
title: IODP Expedition 362 Compressional strength (penetrometer)

description: Compressional strength was measured on section halves using a Humbolt Manufacturing Pocket Penetrometer. The penetrometer is only suitable for sediment not affected by cementation (i.e., saturated, clay-rich, soft sediment). Shear strength can be calculated from the measured compressional strength. Compressional strength measurements should be considered only approximate, particularly because the influence of pore pressure changes during the undrained experiment cannot be estimated. Report includes compressional strength results, penetration direction, and adapter foot information.
DOI: 10.17188/1262386
title: Materials Data on Sr5Nb5O17 by Materials Project

description: Sr5Nb5O17 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.96 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.16 Å. There are three inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Nb–O bond distances ranging from 2.01–2.05 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the third Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb+4.80+ atoms. In the third O2- site, O2- is bonded to three equivalent Sr2+ and one Nb+4.80+ atom to form distorted corner-sharing OSr3Nb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Nb+4.80+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Nb+4.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.80+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Nb+4.80+ atom.
DOI: 10.17188/1262387
title: Materials Data on Al3FeSi2 by Materials Project

description: Al3FeSi2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to six Al and four equivalent Si atoms. There are a spread of Fe–Al bond distances ranging from 2.37–2.59 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Fe–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Fe, four equivalent Al, and four equivalent Si atoms. There are two shorter (2.66 Å) and two longer (2.71 Å) Al–Al bond lengths. There are two shorter (2.67 Å) and two longer (2.72 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to two equivalent Fe, three Al, and four equivalent Si atoms. The Al–Al bond length is 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.77 Å. Si is bonded in a 9-coordinate geometry to two equivalent Fe, six Al, and one Si atom. The Si–Si bond length is 2.68 Å.
DOI: 10.17188/1262389
title: Materials Data on Cs2Sn(H2N)6 by Materials Project

description: Cs2Sn(NH2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs1+ is bonded to three equivalent N3- and nine H1+ atoms to form distorted CsH9N3 cuboctahedra that share corners with three equivalent SnN6 octahedra and edges with three equivalent CsH9N3 cuboctahedra. The corner-sharing octahedral tilt angles are 74°. All Cs–N bond lengths are 3.21 Å. There are a spread of Cs–H bond distances ranging from 3.13–3.27 Å. Sn4+ is bonded to six equivalent N3- atoms to form SnN6 octahedra that share corners with six equivalent CsH9N3 cuboctahedra. All Sn–N bond lengths are 2.22 Å. N3- is bonded in a distorted water-like geometry to one Cs1+, one Sn4+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.
DOI: 10.5281/zenodo.3755103
title: IODP Expedition 362 Interstitial water composite report

description: This composite report includes data from numerous interstitial water (IW) analyses (e.g., ICP-LIQUIDS and IONCHROM) in a variable set of columns. Each row combines the data from several tests (groups of measurements made on the same sample at the same time) for a particular IW sample. If data do not exist for a particular expedition, the column does not appear. To identify individual samples and tests, see each separate analysis (ALKALINITY, ICP-LIQUIDS, IONCHROM, SALINITY, SPECTRO, TITRATOR, and potentially others). Major and minor elements were determined by inductively coupled plasma-atomic emission spectrocsopy (ICP-LIQUIDS). Cations and anions were measured by ion chromatography (IONCHROM). Complex ions were measured by colorimetric measurements using a UV-VIS spectrometer (SPECTRO). Alkalinity and chloride was measured by titration (ALKALINITY and TITRATOR). Dissolved carbon (DC), dissolved inorganic carbon (DIC), and dissolved organic carbon (DOC) were measured by combustion in a total organic carbon (TOC) analyzer. Salinity was measured by refractometer (SALINITY). pH was measured by ion-selective electrode as part of the alkalinity procedure and is reported in the ALKALINITY analysis.
DOI: 10.17188/1262390
title: Materials Data on BaP2PbO7 by Materials Project

description: BaPbP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.98 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.5281/zenodo.3755102
title: IODP Expedition 362 Interstitial water composite report

description: This composite report includes data from numerous interstitial water (IW) analyses (e.g., ICP-LIQUIDS and IONCHROM) in a variable set of columns. Each row combines the data from several tests (groups of measurements made on the same sample at the same time) for a particular IW sample. If data do not exist for a particular expedition, the column does not appear. To identify individual samples and tests, see each separate analysis (ALKALINITY, ICP-LIQUIDS, IONCHROM, SALINITY, SPECTRO, TITRATOR, and potentially others). Major and minor elements were determined by inductively coupled plasma-atomic emission spectrocsopy (ICP-LIQUIDS). Cations and anions were measured by ion chromatography (IONCHROM). Complex ions were measured by colorimetric measurements using a UV-VIS spectrometer (SPECTRO). Alkalinity and chloride was measured by titration (ALKALINITY and TITRATOR). Dissolved carbon (DC), dissolved inorganic carbon (DIC), and dissolved organic carbon (DOC) were measured by combustion in a total organic carbon (TOC) analyzer. Salinity was measured by refractometer (SALINITY). pH was measured by ion-selective electrode as part of the alkalinity procedure and is reported in the ALKALINITY analysis.
DOI: 10.34740/kaggle/dsv/1890525
title: Gufhtugu Publications Dataset Challenge
DOI: 10.17188/1262391
title: Materials Data on V2Hg(P2O7)2 by Materials Project

description: V2Hg(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.16 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one Hg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom.
DOI: 10.17188/1262392
title: Materials Data on EuTiAgO4 by Materials Project

description: AgEuTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.29–2.81 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.80 Å) and four longer (1.93 Å) Ti–O bond length. Ag1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing AgO5 square pyramids. There are a spread of Ag–O bond distances ranging from 2.37–2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent Eu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and five equivalent Ag1+ atoms.
DOI: 10.17188/1262393
title: Materials Data on Ru(OF3)2 by Materials Project

description: RuF6O2 is Tetraauricupride structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of eight 13693-08-8 molecules and eight oxygen molecules.
DOI: 10.17188/1262394
title: Materials Data on FeCuSe2 by Materials Project

description: CuFeSe2 is Lavarevi\'{c}ite-like structured and crystallizes in the tetragonal P-42c space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.40 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share edges with two equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent FeSe4 tetrahedra and edges with two equivalent CuSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. Se2- is bonded to two equivalent Fe3+ and two Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeFe2Cu2 tetrahedra.
DOI: 10.5281/zenodo.3888982
title: IODP Expedition 362 Scanning electron microscope images

description: Microscopic images of discrete samples were acquired using a scanning electron microscope (SEM) and captured as image files. These files were uploaded along with a brief description and a record of the microscopic conditions when the image was taken.
DOI: 10.17188/1262395
title: Materials Data on Th(NiP)2 by Materials Project

description: Th(NiP)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.07 Å) and four longer (3.09 Å) Th–P bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are four shorter (2.29 Å) and one longer (2.34 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.36 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 5-coordinate geometry to four equivalent Th4+ and five Ni1+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Ni1+ atoms.
DOI: 10.5281/zenodo.3754768
title: IODP Expedition 362 Scanning electron microscope images

description: Microscopic images of discrete samples were acquired using a scanning electron microscope (SEM) and captured as image files. These files were uploaded along with a brief description and a record of the microscopic conditions when the image was taken.
DOI: 10.17188/1262396
title: Materials Data on U2V2O11 by Materials Project

description: (UO2)2(V2O7) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.61 Å. V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one V5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1262398
title: Materials Data on SmFePO by Materials Project

description: SmFePO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Sm–P bond lengths are 3.27 Å. All Sm–O bond lengths are 2.29 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.38 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Sm3+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1262402
title: Materials Data on GdCuSeO by Materials Project

description: GdOCuSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Gd–Se bond lengths are 3.24 Å. All Gd–O bond lengths are 2.29 Å. 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 12-coordinate geometry to four equivalent Gd3+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1262404
title: Materials Data on La11V4O26 (SG:2) 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