cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753084
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.18 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.40 Å. In the second Mg site, Mg is bonded to seven Mg and five Ti atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with three equivalent MgMg6Ti6 cuboctahedra, edges with fifteen TiMg5Ti7 cuboctahedra, faces with seven TiMg8Ti4 cuboctahedra, and faces with thirteen MgMg7Ti5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. There are a spread of Mg–Ti bond distances ranging from 3.06–3.37 Å. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with eight MgMg7Ti5 cuboctahedra, and faces with twelve TiMg8Ti4 cuboctahedra. There are a spread of Mg–Ti bond distances ranging from 2.99–3.03 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Mg and four Ti atoms to form distorted TiMg8Ti4 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with nine MgMg7Ti5 cuboctahedra, edges with nine TiMg8Ti4 cuboctahedra, faces with ten MgMg7Ti5 cuboctahedra, and faces with ten TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.77–2.87 Å. In the second Ti site, Ti is bonded to three Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eight MgMg7Ti5 cuboctahedra, corners with ten TiMg8Ti4 cuboctahedra, edges with five TiMg8Ti4 cuboctahedra, edges with thirteen MgMg7Ti5 cuboctahedra, faces with nine MgMg7Ti5 cuboctahedra, and faces with eleven TiMg8Ti4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.12 Å. In the third Ti site, Ti is bonded to five Mg and seven Ti atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with eight TiMg8Ti4 cuboctahedra, corners with ten MgMg7Ti5 cuboctahedra, edges with six TiMg8Ti4 cuboctahedra, edges with twelve MgMg7Ti5 cuboctahedra, faces with seven MgMg7Ti5 cuboctahedra, and faces with thirteen TiMg8Ti4 cuboctahedra. Both Ti–Ti bond lengths are 3.02 Å.
DOI: 10.17188/1753085
title: Materials Data on Ho3Mg by Materials Project

description: MgHo3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. All Mg–Ho bond lengths are 3.30 Å. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Mg and eight Ho atoms to form a mixture of distorted face, edge, and corner-sharing HoHo8Mg4 cuboctahedra. There are four shorter (3.49 Å) and four longer (3.61 Å) Ho–Ho bond lengths. In the second Ho site, Ho is bonded to twelve Ho atoms to form HoHo12 cuboctahedra that share corners with four equivalent HoHo12 cuboctahedra, edges with sixteen equivalent HoHo8Mg4 cuboctahedra, and faces with sixteen HoHo8Mg4 cuboctahedra. All Ho–Ho bond lengths are 3.61 Å.
DOI: 10.17188/1753086
title: Materials Data on KAlCo(PO4)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: 10.17188/1753087
title: Materials Data on UCoNi by Materials Project

description: UCoNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Ni atoms. There are four shorter (2.87 Å) and two longer (2.88 Å) U–Co bond lengths. There are two shorter (2.89 Å) and four longer (2.90 Å) U–Ni bond lengths. Co is bonded to six equivalent U, two equivalent Co, and four equivalent Ni atoms to form CoU6Co2Ni4 cuboctahedra that share corners with eight equivalent NiU6Co4Ni2 cuboctahedra, corners with ten equivalent CoU6Co2Ni4 cuboctahedra, edges with six equivalent CoU6Co2Ni4 cuboctahedra, faces with six equivalent CoU6Co2Ni4 cuboctahedra, and faces with twelve equivalent NiU6Co4Ni2 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.46 Å. Ni is bonded to six equivalent U, four equivalent Co, and two equivalent Ni atoms to form NiU6Co4Ni2 cuboctahedra that share corners with eight equivalent CoU6Co2Ni4 cuboctahedra, corners with ten equivalent NiU6Co4Ni2 cuboctahedra, edges with six equivalent NiU6Co4Ni2 cuboctahedra, faces with six equivalent NiU6Co4Ni2 cuboctahedra, and faces with twelve equivalent CoU6Co2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.43 Å.
DOI: 10.17188/1753088
title: Materials Data on KPO3 by Materials Project

description: KPO3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.97 Å) and six longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO6 octahedra. All K–O bond lengths are 2.81 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one KO6 octahedra. There are three shorter (2.83 Å) and three longer (2.89 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six PO4 tetrahedra and faces with two KO6 octahedra. There are three shorter (2.70 Å) and three longer (2.79 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two KO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra, corners with three KO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–76°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom.
DOI: 10.17188/1753089
title: Materials Data on CaC2 by Materials Project

description: CaC2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CaC2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to eight C1- atoms. There are a spread of Ca–C bond distances ranging from 2.58–2.82 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.33 Å. In the second C1- site, C1- is bonded in a distorted single-bond geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.33 Å.
DOI: 10.17188/1753091
title: Materials Data on LuNiGe2 by Materials Project

description: LuNiGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Ni and ten Ge atoms. All Lu–Ni bond lengths are 3.11 Å. There are a spread of Lu–Ge bond distances ranging from 3.08–3.21 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.28–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.49 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Lu and four equivalent Ni atoms.
DOI: 10.17188/1753093
title: Materials Data on K2AgMoBr6 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: 10.17188/1753095
title: Materials Data on MgCd2(ClO2)6 by Materials Project

description: MgCd2(O4Cl3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of sixteen hydrogen peroxide molecules and four MgCd2(O4Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O4Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Mg–O bond lengths. Cd is bonded to five Cl atoms to form distorted edge-sharing CdCl5 square pyramids. There are a spread of Cd–Cl bond distances ranging from 2.54–3.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.
DOI: 10.17188/1753096
title: Materials Data on RbZr6CI14 by Materials Project

description: RbZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a distorted cuboctahedral geometry to twelve I1- atoms. There are a spread of Rb–I bond distances ranging from 3.90–4.38 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded in a 6-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.29 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.
DOI: 10.17188/1753097
title: Materials Data on PrCo4Si by Materials Project

description: PrCo4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fourteen Co and four equivalent Si atoms. There are a spread of Pr–Co bond distances ranging from 2.85–3.14 Å. All Pr–Si bond lengths are 3.24 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr, five Co, and two equivalent Si atoms. There are four shorter (2.47 Å) and one longer (2.65 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. In the second Co site, Co is bonded to four equivalent Pr, six Co, and two equivalent Si atoms to form CoPr4Co6Si2 cuboctahedra that share corners with four equivalent SiPr4Co8 cuboctahedra, corners with twelve equivalent CoPr4Co6Si2 cuboctahedra, edges with four equivalent SiPr4Co8 cuboctahedra, edges with six equivalent CoPr4Co6Si2 cuboctahedra, faces with four equivalent SiPr4Co8 cuboctahedra, and faces with six equivalent CoPr4Co6Si2 cuboctahedra. Both Co–Co bond lengths are 2.57 Å. Both Co–Si bond lengths are 2.45 Å. Si is bonded to four equivalent Pr and eight Co atoms to form distorted SiPr4Co8 cuboctahedra that share corners with eight equivalent CoPr4Co6Si2 cuboctahedra, corners with eight equivalent SiPr4Co8 cuboctahedra, edges with two equivalent SiPr4Co8 cuboctahedra, edges with eight equivalent CoPr4Co6Si2 cuboctahedra, faces with two equivalent SiPr4Co8 cuboctahedra, and faces with eight equivalent CoPr4Co6Si2 cuboctahedra.
DOI: 10.17188/1753098
title: Materials Data on Na2InHgF6 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: 10.17188/1753099
title: Materials Data on TiCu3O4 by Materials Project

description: Cu3TiO4 is Cyanogen Chloride-like structured and crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of one copper molecule, two copper(ii) hydroxide molecules, and one titanium molecule.
DOI: 10.17188/1753100
title: Materials Data on AgMo2P3O13 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: 10.17188/1753101
title: Materials Data on LiCoCO4 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: 10.17188/1753102
title: Materials Data on Ca3Re3N5 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: 10.17188/1753103
title: Materials Data on BaSr3 by Materials Project

description: BaSr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Sr atoms to form BaSr12 cuboctahedra that share corners with four equivalent BaSr12 cuboctahedra, corners with eight equivalent SrBa4Sr8 cuboctahedra, edges with eight equivalent BaSr12 cuboctahedra, edges with sixteen equivalent SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with fourteen SrBa4Sr8 cuboctahedra. There are eight shorter (4.32 Å) and four longer (4.35 Å) Ba–Sr bond lengths. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded to four equivalent Ba and eight Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with twelve equivalent SrBa4Sr8 cuboctahedra, edges with eight equivalent BaSr12 cuboctahedra, edges with sixteen SrBa4Sr8 cuboctahedra, faces with four equivalent BaSr12 cuboctahedra, and faces with fourteen SrBa4Sr8 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.35 Å) Sr–Sr bond lengths. In the second Sr site, Sr is bonded to four equivalent Ba and eight equivalent Sr atoms to form SrBa4Sr8 cuboctahedra that share corners with four equivalent SrBa4Sr8 cuboctahedra, corners with eight equivalent BaSr12 cuboctahedra, edges with twenty-four SrBa4Sr8 cuboctahedra, faces with six equivalent BaSr12 cuboctahedra, and faces with twelve SrBa4Sr8 cuboctahedra.
DOI: 10.17188/1753104
title: Materials Data on GdYRh2 by Materials Project

description: GdYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.99 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.99 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Y atoms.
DOI: 10.17188/1753105
title: Materials Data on DyHoTl2 by Materials Project

description: HoDyTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.28 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Dy atoms.
DOI: 10.17188/1753106
title: Materials Data on VTeO4 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: 10.17188/1753108
title: Materials Data on Li2LaNb6O18 by Materials Project

description: (Li)2LaNb6O18 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional and consists of two litio molecules and one LaNb6O18 framework. In the LaNb6O18 framework, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.75 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.96–2.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent La and two equivalent Nb atoms. In the third O site, O is bonded in a 3-coordinate geometry to one La and two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two Nb atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the seventh O site, O is bonded to two equivalent La and two equivalent Nb atoms to form a mixture of distorted edge and corner-sharing OLa2Nb2 trigonal pyramids. In the eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1753109
title: Materials Data on HoVO4 by Materials Project

description: HoVO4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four ctk1g1258 molecules and four holmium atom molecules.
DOI: 10.17188/1753110
title: Materials Data on SmMgAg by Materials Project

description: MgSmAg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Ag atoms. There are two shorter (2.86 Å) and two longer (2.99 Å) Mg–Ag bond lengths. Sm is bonded in a 5-coordinate geometry to five Ag atoms. There are four shorter (3.17 Å) and one longer (3.20 Å) Sm–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Sm atoms. In the second Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Sm atoms.
DOI: 10.17188/1753111
title: Materials Data on DyMn2(Cr2Ge3)2 by Materials Project

description: DyMn2(Cr2Ge3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Dy is bonded to four equivalent Mn and eight Ge atoms to form a mixture of distorted face and edge-sharing DyMn4Ge8 hexagonal bipyramids. All Dy–Mn bond lengths are 3.31 Å. There are two shorter (2.87 Å) and six longer (2.97 Å) Dy–Ge bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to four equivalent Mn and six Ge atoms. All Cr–Mn bond lengths are 2.57 Å. There are a spread of Cr–Ge bond distances ranging from 2.53–2.69 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.55–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.55–2.69 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Cr, two equivalent Mn, and six Ge atoms. Both Mn–Mn bond lengths are 2.57 Å. There are four shorter (2.54 Å) and two longer (2.69 Å) Mn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four Cr and two equivalent Mn atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Dy, four Cr, and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Dy, two equivalent Cr, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Dy, six Cr, and one Ge atom.
DOI: 10.17188/1753112
title: Materials Data on Na2GaCuF6 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