cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711896
title: Materials Data on CaMg3 by Materials Project

description: Mg3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten Mg atoms. There are eight shorter (3.25 Å) and two longer (3.49 Å) Ca–Mg bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca and eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.25 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Mg atoms.
DOI: 10.17188/1711897
title: Materials Data on Cs2RuAuF6 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: 10.17188/1711898
title: Materials Data on Na5Gd(MoO4)4 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: 10.17188/1711899
title: Materials Data on Sr2LiPd by Materials Project

description: LiSr2Pd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSr2Pd ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.56 Å. Sr is bonded in a distorted single-bond geometry to one Li and one Pd atom. The Sr–Pd bond length is 2.72 Å. Pd is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1711900
title: Materials Data on La3Bi4Pt3 by Materials Project

description: La3Bi4Pt3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Pt and eight equivalent Bi atoms. All La–Pt bond lengths are 3.15 Å. There are four shorter (3.52 Å) and four longer (3.60 Å) La–Bi bond lengths. Pt is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.89 Å. Bi is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Pt atoms.
DOI: 10.17188/1711901
title: Materials Data on Pd by Materials Project

description: Pd is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Pd atoms to form a mixture of edge, face, and corner-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form a mixture of edge, face, and corner-sharing PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.80 Å.
DOI: 10.17188/1711902
title: Materials Data on Mg4B3Ir2 by Materials Project

description: Mg4Ir2B3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to four equivalent Ir and four B atoms. There are a spread of Mg–Ir bond distances ranging from 2.73–2.98 Å. There are a spread of Mg–B bond distances ranging from 2.47–2.88 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three B atoms. There are a spread of Mg–B bond distances ranging from 2.37–2.49 Å. Ir is bonded in a 3-coordinate geometry to four equivalent Mg and three B atoms. There are a spread of Ir–B bond distances ranging from 2.00–2.17 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Mg, two equivalent Ir, and one B atom. The B–B bond length is 1.69 Å. In the second B site, B is bonded in a 9-coordinate geometry to six Mg, two equivalent Ir, and one B atom. In the third B site, B is bonded in a square co-planar geometry to two equivalent Mg and two equivalent Ir atoms.
DOI: 10.17188/1711904
title: Materials Data on CaRhO3 by Materials Project

description: CaRhO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. Rh4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.00 Å) and four longer (2.06 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted OCa2Rh2 tetrahedra that share corners with eight equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2Rh2 tetrahedra, and edges with six equivalent OCa3Rh2 square pyramids. In the second O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted OCa3Rh2 square pyramids that share corners with nine equivalent OCa3Rh2 square pyramids, corners with four equivalent OCa2Rh2 tetrahedra, edges with six equivalent OCa3Rh2 square pyramids, and edges with three equivalent OCa2Rh2 tetrahedra.
DOI: 10.17188/1711906
title: Materials Data on CrSb3Pb4O13 by Materials Project

description: CrPb4Sb3O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.04 Å) and three longer (2.07 Å) Cr–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent SbO6 octahedra. There are one shorter (2.31 Å) and six longer (2.67 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent CrO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.35–2.68 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Pb2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Pb2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1711907
title: Materials Data on Nd3Ga5SiO14 by Materials Project

description: Nd3Ga5SiO14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.84–1.97 Å. In the second Ga3+ site, Ga3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.02 Å) and three longer (2.03 Å) Ga–O bond lengths. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and two Ga3+ atoms.
DOI: 10.17188/1711908
title: Materials Data on Li4AlNi3O8 by Materials Project

description: Li4Ni3AlO8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent NiO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are three shorter (2.13 Å) and three longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.11 Å) and three longer (2.12 Å) Li–O bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There is three shorter (1.98 Å) and three longer (1.99 Å) Ni–O bond length. In the second Ni3+ site, Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ni–O bond lengths are 1.99 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Al–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Al3 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni3+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711909
title: Materials Data on Na6W10O33 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: 10.5281/zenodo.4489052
title: Protein codes for tetrameric and dimeric 6-phosphogluconate dehydrogenases and their signature sequence relevant to the cofactor specificity in the 6PGDH family.

description: Here we present the Uniprot or Genbank code for tetrameric and dimeric 6-phosphogluconate dehydrogenases collected from different organisms. Besides, we include the sequence of the \(\beta2-\alpha2\) motif regarding the cofactor specificity in the 6PGDH family. The sequence data allows generating a phylogenetic tree of the 6PGDH family. The enzymes cluster first by their oligomerization state and then by their sequence in the \(\beta2-\alpha2\) motif, as is shown in the annexed figure.
DOI: 10.5281/zenodo.4489051
title: Protein codes for tetrameric and dimeric 6-phosphogluconate dehydrogenases and their signature sequence relevant to the cofactor specificity in the 6PGDH family.

description: Here we present the Uniprot or Genbank code for tetrameric and dimeric 6-phosphogluconate dehydrogenases collected from different organisms. Besides, we include the sequence of the \(\beta2-\alpha2\) motif regarding the cofactor specificity in the 6PGDH family. The sequence data allows generating a phylogenetic tree of the 6PGDH family. The enzymes cluster first by their oligomerization state and then by their sequence in the \(\beta2-\alpha2\) motif, as is shown in the annexed figure.
DOI: 10.17188/1711911
title: Materials Data on CuAgTe by Materials Project

description: AgCuTe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent Te2- atoms to form AgTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with twelve equivalent AgTe4 tetrahedra, and edges with six equivalent CuTe4 tetrahedra. All Ag–Te bond lengths are 2.81 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent AgTe4 tetrahedra, corners with twelve equivalent CuTe4 tetrahedra, and edges with six equivalent AgTe4 tetrahedra. All Cu–Te bond lengths are 2.81 Å. Te2- is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1711912
title: Materials Data on MnCd4S5 by Materials Project

description: MnCd4S5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.46 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.57 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.59 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cd–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
DOI: 10.17188/1711913
title: Materials Data on Li3MnSiO5 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: 10.17188/1711914
title: Materials Data on LiV2(OF)3 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: 10.17188/1711915
title: Materials Data on Li5Mn8(BO3)8 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: 10.17188/1711916
title: Materials Data on WO5 by Materials Project

description: WO5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two WO5 ribbons oriented in the (0, 1, 0) direction. W is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of W–O bond distances ranging from 1.74–2.11 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one W and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a 2-coordinate geometry to one W and one O atom. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1711917
title: Materials Data on FeH9(SO6)2 by Materials Project

description: FeH9(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are four shorter (1.99 Å) and two longer (2.10 Å) Fe–O bond lengths. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.
DOI: 10.17188/1711918
title: Materials Data on InSiCN by Materials Project

description: InSiCN is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. In3+ is bonded to one C4- and three equivalent N3- atoms to form InCN3 tetrahedra that share corners with six equivalent InCN3 tetrahedra and corners with six equivalent SiC3N tetrahedra. The In–C bond length is 2.22 Å. There are two shorter (2.16 Å) and one longer (2.20 Å) In–N bond lengths. Si4+ is bonded to three equivalent C4- and one N3- atom to form SiC3N tetrahedra that share corners with six equivalent InCN3 tetrahedra and corners with six equivalent SiC3N tetrahedra. There is one shorter (1.93 Å) and two longer (1.95 Å) Si–C bond length. The Si–N bond length is 1.78 Å. C4- is bonded to one In3+ and three equivalent Si4+ atoms to form CInSi3 tetrahedra that share corners with six equivalent CInSi3 tetrahedra and corners with six equivalent NIn3Si tetrahedra. N3- is bonded to three equivalent In3+ and one Si4+ atom to form NIn3Si tetrahedra that share corners with six equivalent CInSi3 tetrahedra and corners with six equivalent NIn3Si tetrahedra.
DOI: 10.17188/1711919
title: Materials Data on Li4FeO4 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: 10.17188/1711920
title: Materials Data on TeO2 by Materials Project

description: TeO2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two TeO2 sheets oriented in the (0, 0, 1) direction. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te4+ atoms.
DOI: 10.17188/1711921
title: Materials Data on Pr3Cr by Materials Project

description: Pr3Cr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Pr and four equivalent Cr atoms to form a mixture of distorted corner, edge, and face-sharing PrPr4Cr4 tetrahedra. All Pr–Pr bond lengths are 3.40 Å. All Pr–Cr bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight equivalent Pr and six equivalent Cr atoms. All Pr–Cr bond lengths are 3.93 Å. Cr is bonded in a distorted body-centered cubic geometry to fourteen Pr atoms.
DOI: 10.17188/1711922
title: Materials Data on Rb2EuAgCl6 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