cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739012
title: Materials Data on SrCaDy4Be2O10 by Materials Project

description: SrCaBe2Dy4O10 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.81 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.81 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.60–1.70 Å. In the second Be2+ site, Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.60–1.70 Å. There are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.86 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.89 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.89 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four Dy3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, one Ca2+, and four Dy3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Dy3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Dy3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Dy3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Dy3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Ca2+, one Be2+, and three Dy3+ atoms.
DOI: 10.17188/1739013
title: Materials Data on Na5Cr3F14 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: 10.17188/1739014
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.11 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There is two shorter (1.94 Å) and four longer (1.97 Å) Mn–O bond length. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.67+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+3.67+ atom to form OLi5Mn octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1739015
title: Materials Data on CsAlTe3 by Materials Project

description: CsAlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te+1.33- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.54 Å. Al3+ is bonded to four Te+1.33- atoms to form corner-sharing AlTe4 tetrahedra. There are a spread of Al–Te bond distances ranging from 2.63–2.65 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Al3+ atom. In the second Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to three equivalent Cs1+ and two equivalent Al3+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Al3+ atom.
DOI: 10.17188/1739016
title: Materials Data on Gd3Co4Ge13 by Materials Project

description: Gd3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Gd–Co bond lengths are 3.10 Å. All Gd–Ge bond lengths are 3.09 Å. Co is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Ge atoms. All Co–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Gd, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.69–3.00 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1739017
title: Materials Data on Ga(CuN)3 by Materials Project

description: Ga(CuN)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.07 Å. Ga3+ is bonded to six equivalent N3- atoms to form corner-sharing GaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–N bond lengths are 2.07 Å. N3- is bonded to four equivalent Cu2+ and two equivalent Ga3+ atoms to form a mixture of edge and corner-sharing NGa2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739018
title: Materials Data on C7Cl5 by Materials Project

description: (C)2(CCl)5 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of forty chloromethane molecules and sixteen methane molecules.
DOI: 10.17188/1739019
title: Materials Data on LiZn2(BH4)5 by Materials Project

description: LiZn2(BH4)5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of two LiZn2(BH4)5 frameworks. Li1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.12–2.19 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.97 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.97 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.23 Å) and one longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. There are thirteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.
DOI: 10.17188/1739020
title: Materials Data on C3NClO by Materials Project

description: COClCCN is alpha Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four akos006376967 molecules and four formaldehyde molecules.
DOI: 10.17188/1739021
title: Materials Data on Tb(Mg4Al3)4 by Materials Project

description: Tb(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to five Mg, one Tb, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. The Mg–Tb bond length is 3.59 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.22 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Tb, and twelve Al atoms. All Mg–Mg bond lengths are 3.16 Å. The Mg–Tb bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.25 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are two shorter (3.05 Å) and one longer (3.37 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.13 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to five Mg, one Tb, and five Al atoms. There are two shorter (3.12 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–Tb bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.81–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.32 Å. Tb is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. All Tb–Al bond lengths are 3.22 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Mg, one Tb, and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Tb, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1739022
title: Materials Data on Fe3SiN4 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: 10.17188/1739023
title: Materials Data on PrMnO3 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: 10.17188/1739024
title: Materials Data on Ag2CO3 by Materials Project

description: Ag2CO3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with two AgO5 trigonal bipyramids, corners with two equivalent AgO4 trigonal pyramids, and edges with two AgO5 trigonal bipyramids. There are two shorter (2.25 Å) and two longer (2.56 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with two equivalent AgO4 trigonal pyramids, edges with two equivalent AgO5 trigonal bipyramids, and edges with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.43–2.52 Å. In the third Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with two equivalent AgO4 trigonal pyramids, edges with two equivalent AgO5 trigonal bipyramids, and edges with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.43–2.52 Å. In the fourth Ag1+ site, Ag1+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with two equivalent AgO4 trigonal pyramids, edges with two equivalent AgO5 trigonal bipyramids, and edges with two equivalent AgO4 trigonal pyramids. There are a spread of Ag–O bond distances ranging from 2.43–2.52 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one C4+ atom. The O–Ag bond length is 2.25 Å.
DOI: 10.17188/1739025
title: Materials Data on Mn2HO4 by Materials Project

description: Mn2O4H crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.90–2.21 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.50+ and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1739026
title: Materials Data on Al2O3 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: 10.17188/1739027
title: Materials Data on Mn2CrN3 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: 10.17188/1739028
title: Materials Data on Zr2P7Rh12 by Materials Project

description: Zr2Rh12P7 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Zr is bonded to six equivalent Rh and six equivalent P atoms to form distorted ZrP6Rh6 cuboctahedra that share corners with twelve equivalent RhP4 tetrahedra, edges with three equivalent RhP4 tetrahedra, and faces with two equivalent ZrP6Rh6 cuboctahedra. There are three shorter (2.96 Å) and three longer (2.99 Å) Zr–Rh bond lengths. There are three shorter (2.97 Å) and three longer (3.01 Å) Zr–P bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to two equivalent Zr and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.28–2.62 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four equivalent ZrP6Rh6 cuboctahedra, corners with seven equivalent RhP4 tetrahedra, an edgeedge with one ZrP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.34–2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded in a distorted octahedral geometry to six equivalent Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Rh atoms.
DOI: 10.17188/1739029
title: Materials Data on Ta3AlCr8 by Materials Project

description: Ta3Cr8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to one Ta, twelve Cr, and three equivalent Al atoms. The Ta–Ta bond length is 3.04 Å. There are a spread of Ta–Cr bond distances ranging from 2.82–2.87 Å. All Ta–Al bond lengths are 2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Cr atoms. All Ta–Ta bond lengths are 2.98 Å. There are six shorter (2.85 Å) and six longer (2.87 Å) Ta–Cr bond lengths. In the third Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta, twelve Cr, and one Al atom. There are three shorter (2.85 Å) and nine longer (2.86 Å) Ta–Cr bond lengths. The Ta–Al bond length is 2.98 Å. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to three equivalent Ta, six Cr, and three equivalent Al atoms to form CrTa3Al3Cr6 cuboctahedra that share corners with twelve CrTa4Al2Cr6 cuboctahedra, edges with six equivalent CrTa3Al3Cr6 cuboctahedra, and faces with twenty CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å. All Cr–Al bond lengths are 2.85 Å. In the second Cr site, Cr is bonded to six Ta and six Cr atoms to form CrTa6Cr6 cuboctahedra that share corners with twelve CrTa4Al2Cr6 cuboctahedra, edges with six equivalent CrTa6Cr6 cuboctahedra, and faces with twenty CrTa3Al3Cr6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Cr–Cr bond lengths. In the third Cr site, Cr is bonded to four Ta, six Cr, and two equivalent Al atoms to form CrTa4Al2Cr6 cuboctahedra that share corners with eighteen CrTa3Al3Cr6 cuboctahedra, edges with six CrTa5AlCr6 cuboctahedra, and faces with eighteen CrTa3Al3Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.47 Å) Cr–Cr bond lengths. Both Cr–Al bond lengths are 2.85 Å. In the fourth Cr site, Cr is bonded to five Ta, six Cr, and one Al atom to form CrTa5AlCr6 cuboctahedra that share corners with eighteen CrTa3Al3Cr6 cuboctahedra, edges with six CrTa5AlCr6 cuboctahedra, and faces with eighteen CrTa3Al3Cr6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.49 Å) Cr–Cr bond lengths. The Cr–Al bond length is 2.85 Å. Al is bonded in a 6-coordinate geometry to four Ta and twelve Cr atoms.
DOI: 10.17188/1739030
title: Materials Data on USnPt by Materials Project

description: UPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.07 Å) and one longer (3.08 Å) U–Pt bond lengths. There are two shorter (3.24 Å) and four longer (3.40 Å) U–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.82 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.83 Å. Sn is bonded in a 12-coordinate geometry to six equivalent U and four Pt atoms.
DOI: 10.17188/1739031
title: Materials Data on YMgMoS4 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: 10.17188/1739032
title: Materials Data on LiCo(CO3)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