cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663853
title: Materials Data on Mn2SnPd3 by Materials Project

description: Mn2Pd3Sn is Heusler-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are six shorter (2.75 Å) and two longer (2.83 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.66–2.83 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.72 Å) and six longer (2.73 Å) Mn–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. There are three shorter (2.76 Å) and one longer (2.80 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.81 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.76 Å. Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1663854
title: Materials Data on K2InAuCl6 by Materials Project

description: K2AuInCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent InCl6 octahedra. All K–Cl bond lengths are 3.71 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.69 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded to four equivalent K1+, one Au1+, and one In3+ atom to form a mixture of distorted edge, face, and corner-sharing ClK4InAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1663855
title: Materials Data on Cu2AgBiPbS4 by Materials Project

description: AgCu2PbBiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent Cu1+ and four S2- atoms. Both Ag–Cu bond lengths are 2.71 Å. There are a spread of Ag–S bond distances ranging from 2.52–3.08 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent Ag1+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–3.07 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one Pb2+ and three S2- atoms. The Cu–Pb bond length is 3.00 Å. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. Pb2+ is bonded in a 5-coordinate geometry to one Cu1+ and seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.39 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two equivalent Pb2+, and three equivalent Bi3+ atoms to form distorted edge-sharing SAgBi3Pb2 octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, three Cu1+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1663857
title: Materials Data on EuMnIn by Materials Project

description: EuMnIn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu is bonded to six equivalent Mn and six equivalent In atoms to form a mixture of edge and face-sharing EuMn6In6 cuboctahedra. All Eu–Mn bond lengths are 3.41 Å. All Eu–In bond lengths are 3.41 Å. Mn is bonded in a 3-coordinate geometry to six equivalent Eu and three equivalent In atoms. All Mn–In bond lengths are 2.87 Å. In is bonded in a 3-coordinate geometry to six equivalent Eu and three equivalent Mn atoms.
DOI: 10.17188/1663858
title: Materials Data on SrV3P4O17 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: 10.17188/1663860
title: Materials Data on AgSbSe2 by Materials Project

description: AgSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.89 Å) and four longer (2.90 Å) Ag–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.89 Å) and four longer (2.90 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ag1+ and four equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ag1+ and two equivalent Sb3+ atoms to form SeAg4Sb2 octahedra that share corners with six equivalent SeAg4Sb2 octahedra and edges with twelve SeAg2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1663861
title: Materials Data on MnCo3O8 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: 10.17188/1663862
title: Materials Data on GdYCo4 by Materials Project

description: GdYCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Y and twelve Co atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Gd–Y bond lengths. There are a spread of Gd–Co bond distances ranging from 3.02–3.04 Å. Y is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are a spread of Y–Co bond distances ranging from 3.02–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.60 Å) Co–Co bond lengths.
DOI: 10.17188/1663863
title: Materials Data on Ho5Ge3 by Materials Project

description: Ho5Ge3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Ho–Ge bond lengths are 3.06 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.91–3.43 Å. Ge is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1663864
title: Materials Data on Te(I3N)2 by Materials Project

description: N2TeI6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and two TeI6 clusters. In each TeI6 cluster, Te4+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Te–I bond distances ranging from 2.93–2.95 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1663865
title: Materials Data on LaYb(Mo3S4)4 by Materials Project

description: YbLa(Mo3S4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.78–3.07 Å. La3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.81–3.07 Å. There are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Yb3+ and three Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one La3+ and three Mo+2.17+ atoms.
DOI: 10.17188/1663868
title: Materials Data on Ba2UZnO6 by Materials Project

description: Ba2ZnUO6 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 UO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 3.01 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.09 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Zn2+ atom.
DOI: 10.17188/1663869
title: Materials Data on Li13Co15O28 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: 10.17188/1663871
title: Materials Data on Zr2S2O by Materials Project

description: Zr2S2O crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Zr2S2O cluster. Zr3+ is bonded in a linear geometry to one S2- and one O2- atom. The Zr–S bond length is 2.43 Å. The Zr–O bond length is 1.95 Å. S2- is bonded in a 1-coordinate geometry to one Zr3+ atom. O2- is bonded in a linear geometry to two equivalent Zr3+ atoms.
DOI: 10.17188/1663872
title: Materials Data on CoNi3 by Materials Project

description: Ni3Co1 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co is bonded to twelve equivalent Ni atoms to form CoNi12 cuboctahedra that share corners with six equivalent CoNi12 cuboctahedra, corners with twelve equivalent NiCo4Ni8 cuboctahedra, edges with eighteen equivalent NiCo4Ni8 cuboctahedra, faces with eight equivalent CoNi12 cuboctahedra, and faces with twelve equivalent NiCo4Ni8 cuboctahedra. There are six shorter (2.49 Å) and six longer (2.50 Å) Co–Ni bond lengths. Ni is bonded to four equivalent Co and eight equivalent Ni atoms to form NiCo4Ni8 cuboctahedra that share corners with four equivalent CoNi12 cuboctahedra, corners with fourteen equivalent NiCo4Ni8 cuboctahedra, edges with six equivalent CoNi12 cuboctahedra, edges with twelve equivalent NiCo4Ni8 cuboctahedra, faces with four equivalent CoNi12 cuboctahedra, and faces with sixteen equivalent NiCo4Ni8 cuboctahedra. There are six shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths.
DOI: 10.17188/1663873
title: Materials Data on Mn11In25O48 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: 10.17188/1663874
title: Materials Data on HoAl3 by Materials Project

description: HoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with six equivalent AlHo4Al8 cuboctahedra, and faces with eight equivalent HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Ho–Al bond lengths. In the second Ho site, Ho is bonded to twelve Al atoms to form HoAl12 cuboctahedra that share corners with six equivalent AlHo4Al8 cuboctahedra, corners with nine equivalent HoAl12 cuboctahedra, edges with six equivalent AlHo4Al8 cuboctahedra, faces with three equivalent AlHo4Al8 cuboctahedra, and faces with seven HoAl12 cuboctahedra. There are a spread of Ho–Al bond distances ranging from 3.02–3.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four Ho and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.88 Å. In the second Al site, Al is bonded to four Ho and eight Al atoms to form distorted AlHo4Al8 cuboctahedra that share corners with four equivalent HoAl12 cuboctahedra, corners with six equivalent AlHo4Al8 cuboctahedra, edges with four equivalent AlHo4Al8 cuboctahedra, edges with six HoAl12 cuboctahedra, faces with four HoAl12 cuboctahedra, and faces with four equivalent AlHo4Al8 cuboctahedra. All Al–Al bond lengths are 3.08 Å.
DOI: 10.5281/zenodo.4021967
title: Robust clustering and interpretation of scRNA-seq data using reference component analysis

description: Datasets and Code accompanying the new release of RCA, RCA2. The R-package for RCA2 is available at GitHub: https://github.com/prabhakarlab/RCAv2/ The datasets included here are: Datasets required for a characterization of batch effects: merged_rna_seurat.rds de_list.rds mergedRCAObj.rds merged_rna_integrated.rds 10X_PBMCs.RDS: Processed 10X PBMC data RCA2 object (10X PBMC example data sets ) NBM_RDS_Files.zip: Several RDS files containing RCA2 object of Normal Bone Marrow (NBM) data, umap coordinates, doublet finder results and metadata information (Normal Bone Marrow use case) Dataset used for the Covid19 example: blish_covid.seu.rds rownames_of_glocal_projection_immune_cells.txt Data sets used to outline the ability of supervised clustering to detect disease states: 809653.seurat.rds blish_covid.seu.rds Performance benchmarking results: Memory_consumption.txt rca_time_list.rds The R script provides R code to regenerate the main paper Figures 2 to 7 modulo some visual modifications performed in Inkscape. Provided R scripts are: ComputePairWiseDE_v2.R (Required code for pairwise DE computation) RCA_Figure_Reproduction.R <br>
DOI: 10.17188/1663875
title: Materials Data on Ba3Gd(BO2)9 by Materials Project

description: GdBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.93 Å) Ba–O bond lengths. Gd3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.33 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1663876
title: Materials Data on U2AsS2 by Materials Project

description: (US)2As crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one arsenic molecule and two US clusters. In each US cluster, U+3.50+ is bonded in a single-bond geometry to one S2- atom. The U–S bond length is 2.31 Å. S2- is bonded in a single-bond geometry to one U+3.50+ atom.
DOI: 10.17188/1663877
title: Materials Data on LiCr3(P3O10)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: 10.17188/1663879
title: Materials Data on Nd2HgPb by Materials Project

description: Nd2HgPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Pb atoms. All Nd–Hg bond lengths are 3.36 Å. All Nd–Pb bond lengths are 3.36 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1663880
title: Materials Data on Rb2FeOF5 by Materials Project

description: Rb2FeOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to two equivalent O and ten F atoms. Both Rb–O bond lengths are 3.41 Å. There are a spread of Rb–F bond distances ranging from 2.93–3.16 Å. Fe is bonded in an octahedral geometry to one O and five F atoms. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 1.87–1.93 Å. O is bonded in a single-bond geometry to four equivalent Rb and one Fe atom. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Fe atom. In the third F site, F is bonded in a single-bond geometry to four equivalent Rb and one Fe atom.
DOI: 10.17188/1663881
title: Materials Data on YbCe3 by Materials Project

description: YbCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent Ce atoms to form YbCe12 cuboctahedra that share corners with twelve equivalent YbCe12 cuboctahedra, edges with twenty-four equivalent CeYb4Ce8 cuboctahedra, faces with six equivalent YbCe12 cuboctahedra, and faces with twelve equivalent CeYb4Ce8 cuboctahedra. All Yb–Ce bond lengths are 3.49 Å. Ce is bonded to four equivalent Yb and eight equivalent Ce atoms to form CeYb4Ce8 cuboctahedra that share corners with twelve equivalent CeYb4Ce8 cuboctahedra, edges with eight equivalent YbCe12 cuboctahedra, edges with sixteen equivalent CeYb4Ce8 cuboctahedra, faces with four equivalent YbCe12 cuboctahedra, and faces with fourteen equivalent CeYb4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.49 Å.
DOI: 10.17188/1663882
title: Materials Data on CaC by Materials Project

description: CaC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent C2- atoms to form a mixture of corner and edge-sharing CaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–C bond lengths are 2.65 Å. C2- is bonded to six equivalent Ca2+ atoms to form a mixture of corner and edge-sharing CCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.