cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4473251
title: Integrated Simulation-Based Optimization of Operational Decisions at Container Terminals - Dataset

description: At container terminals, many cargo handling processes are interconnected and occur in parallel. Within short time windows, many operational decisions need to be made and should consider both time efficiency and equipment utilization. During operation, many sources of disturbance and, thus, uncertainty exist. For these reasons, perfectly coordinated processes can potentially unravel. This study analyzes simulation-based optimization, an approach that considers uncertainty by means of simulation while optimizing a given objective. The developed procedure simultaneously scales the amount of utilized equipment and adjusts the selection and tuning of operational policies. Thus, the benefits of a simulation study and an integrated optimization framework are combined in a new way. Four meta-heuristics - Tree-structured Parzen Estimator, Bayesian Optimization, Simulated Annealing, and Random Search - guide the simulation-based optimization process. Thus, this study aims to determine a favorable configuration of equipment quantity and operational policies for container terminals using a small number of experiments and, simultaneously, to empirically compare the chosen meta-heuristics including the reproducibility of the optimization runs. The results show that simulation-based optimization is suitable for identifying the amount of required equipment and well-performing policies. Among the presented scenarios, no clear ranking between meta-heuristics regarding the solution quality exists. The approximated optima suggest that pooling yard trucks and a yard block assignment that is close to the quay crane are preferable. The dataset is stored in the Excel file named <em>Integrated Simulation-Based Optimization of Operational Decisions at Container Terminals - Dataset.xlsx</em>.This contains the data to create the figures and the data to run the statistics. The data analysis is stored in the Jupyter Notebook named<em> Integrated Simulation-Based Optimization of Operational Decisions at Container Terminals - Data Analysis.ipynb</em>. This contains tje code to create the figures and the data to run the statistics.
DOI: 10.17188/1267134
title: Materials Data on AgSbO3 by Materials Project

description: AgSbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.42 Å) and three longer (2.74 Å) Ag–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form edge-sharing SbO6 octahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Sb–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1267135
title: Materials Data on HoRh2 by Materials Project

description: HoRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Ho–Rh bond lengths are 3.13 Å. Rh is bonded to six equivalent Ho and six equivalent Rh atoms to form a mixture of face, edge, and corner-sharing RhHo6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.67 Å.
DOI: 10.17188/1267136
title: Materials Data on YZnAsO by Materials Project

description: YZnAsO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Y–As bond lengths are 3.31 Å. All Y–O bond lengths are 2.27 Å. Zn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing ZnAs4 tetrahedra. All Zn–As bond lengths are 2.57 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Zn2+ atoms. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1267137
title: Materials Data on MgCO3 by Materials Project

description: MgCO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.68 Å. C4+ is bonded to four O2- atoms to form corner-sharing CO4 tetrahedra. There is two shorter (1.35 Å) and two longer (1.46 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mg2+ and two equivalent C4+ atoms.
DOI: 10.17188/1267138
title: Materials Data on TmBi2ClO4 by Materials Project

description: TmBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.36 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 3.40 Å. O2- is bonded to two equivalent Tm3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OTm2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267139
title: Materials Data on Rb3TaO8 by Materials Project

description: Rb3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.01 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.41 Å. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five Rb, one Ta, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to three Rb, one Ta, and one O atom to form distorted ORb3TaO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent ORb3TaO trigonal bipyramids, and an edgeedge with one ORb3TaO trigonal bipyramid.
DOI: 10.17188/1267140
title: Materials Data on NaClO4 by Materials Project

description: NaClO4 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Na–O bond lengths are 3.09 Å. O is bonded in a single-bond geometry to three equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1267141
title: Materials Data on ScAsO4 by Materials Project

description: ScAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.18 Å) and four longer (2.32 Å) Sc–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one As5+ atom.
DOI: 10.17188/1267142
title: Materials Data on Na2UO4 by Materials Project

description: Na2UO4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 18–25°. There are four shorter (2.49 Å) and two longer (2.53 Å) Na–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share edges with two equivalent UO6 octahedra and edges with eight equivalent NaO6 octahedra. There are two shorter (1.95 Å) and four longer (2.18 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one U6+ atom.
DOI: 10.17188/1267143
title: Materials Data on SmBi2ClO4 by Materials Project

description: SmBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.44 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Cl bond lengths are 3.43 Å. O2- is bonded to two equivalent Sm3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSm2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267144
title: Materials Data on Eu2BaCoO5 by Materials Project

description: BaEu2CoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.95 Å) and two longer (2.99 Å) Ba–O bond lengths. Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.49 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.89 Å) and four longer (2.19 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, three equivalent Eu3+, and one Co2+ atom to form a mixture of distorted edge, face, and corner-sharing OBa2Eu3Co octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Eu3+, and two equivalent Co2+ atoms.
DOI: 10.17188/1267145
title: Materials Data on Ag2O3 by Materials Project

description: Ag2O3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ag3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ag3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ag3+ atoms.
DOI: 10.17188/1267146
title: Materials Data on TlIO3 by Materials Project

description: TlO3I is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent IO6 octahedra. All Tl–O bond lengths are 3.00 Å. O2- is bonded to four equivalent Tl1+ and two equivalent I5+ atoms to form a mixture of distorted edge, face, and corner-sharing OTl4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both O–I bond lengths are 2.12 Å. I5+ is bonded to six equivalent O2- atoms to form IO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267147
title: Materials Data on Li4CO4 by Materials Project

description: Li4CO4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.05 Å) and three longer (2.20 Å) Li–O bond lengths. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a 1-coordinate geometry to six equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1267180
title: Materials Data on Ca2CuO3 by Materials Project

description: Ca2CuO3 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two CuO ribbons oriented in the (0, 1, 0) direction and two CaO sheets oriented in the (0, 0, 1) direction. In each CuO ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.69 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each CaO sheet, Ca2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing CaO5 square pyramids. There are one shorter (2.35 Å) and four longer (2.37 Å) Ca–O bond lengths. O2- is bonded to five equivalent Ca2+ atoms to form a mixture of corner and edge-sharing OCa5 square pyramids.
DOI: 10.17188/1267181
title: Materials Data on DyBi2IO4 by Materials Project

description: DyBi2O4I 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 2.41 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–I bond lengths are 3.66 Å. O2- is bonded to two equivalent Dy3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ODy2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267182
title: Materials Data on ScBrO by Materials Project

description: ScOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ScOBr sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent Br1- atoms. There are two shorter (2.10 Å) and two longer (2.16 Å) Sc–O bond lengths. Both Sc–Br bond lengths are 2.68 Å. O2- is bonded to four equivalent Sc3+ atoms to form a mixture of edge and corner-sharing OSc4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1267183
title: Materials Data on NbI3O by Materials Project

description: NbOI3 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two NbOI3 ribbons oriented in the (0, 1, 0) direction. Nb5+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. There are one shorter (1.83 Å) and one longer (2.18 Å) Nb–O bond lengths. There are a spread of Nb–I bond distances ranging from 2.68–2.95 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Nb5+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Nb5+ atom.
DOI: 10.17188/1267184
title: Materials Data on YbClO by Materials Project

description: YbOCl is Cotunnite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three YbOCl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.77 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are one shorter (2.30 Å) and three longer (2.34 Å) Yb–O bond lengths. All Yb–Cl bond lengths are 2.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. In the second O2- site, O2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing OYb4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Yb3+ atoms.
DOI: 10.17188/1267185
title: Materials Data on Sr2CuOsO6 by Materials Project

description: Sr2CuOsO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.73 Å) Sr–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There is four shorter (1.92 Å) and two longer (1.96 Å) Os–O bond length. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are four shorter (2.02 Å) and two longer (2.37 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Os7+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing OSr4CuOs octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Os7+, and one Cu1+ atom.
DOI: 10.17188/1267186
title: Materials Data on Rb5(CoO2)2 (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
DOI: 10.17188/1267187
title: Materials Data on Rb4CO4 by Materials Project

description: Rb4CO4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (3.50 Å) Rb–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 single-bond geometry to six equivalent Rb1+ and one C4+ atom.
DOI: 10.17188/1267188
title: Materials Data on Ba2NdBiO6 by Materials Project

description: Ba2NdBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.16 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are four shorter (2.34 Å) and two longer (2.35 Å) Nd–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. All Bi–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Bi5+ atom.
DOI: 10.17188/1267189
title: Materials Data on TmBi2BrO4 by Materials Project

description: TmBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tm–O bond lengths are 2.37 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.25 Å. All Bi–Br bond lengths are 3.49 Å. O2- is bonded to two equivalent Tm3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OTm2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267190
title: Materials Data on BaCu3O4 by Materials Project

description: BaCu3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted linear geometry to two equivalent Cu2+ and eight equivalent O2- atoms. Both Ba–Cu bond lengths are 2.68 Å. All Ba–O bond lengths are 3.31 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. There is two shorter (1.91 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing CuBa2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu2+ atoms.
DOI: 10.17188/1267191
title: Materials Data on NaCNO by Materials Project

description: NaNCO crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent N3- and three equivalent O2- atoms to form edge-sharing NaN3O3 octahedra. All Na–N bond lengths are 2.47 Å. All Na–O bond lengths are 2.52 Å. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.23 Å. N3- is bonded to three equivalent Na1+ and one C4+ atom to form distorted corner-sharing NNa3C trigonal pyramids. O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom.
DOI: 10.17188/1267192
title: Materials Data on SiO2 by Materials Project

description: SiO2 is quartz (alpha)-like structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267193
title: Materials Data on Na4CO4 by Materials Project

description: Na4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.44 Å. O2- is bonded in a 1-coordinate geometry to six equivalent Na1+ and one C4+ atom.