cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712106
title: Materials Data on ZnH14SO11 by Materials Project

description: ZnH12SO10H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two ZnH12SO10 sheets oriented in the (0, 0, 1) direction. In each ZnH12SO10 sheet, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.18 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.71 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh 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 twelfth 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 in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1712107
title: Materials Data on AgPt by Materials Project

description: PtAg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Ag2+ atoms to form PtAg6Pt6 cuboctahedra that share corners with twelve PtAg6Pt6 cuboctahedra, edges with twelve PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent PtAg6Pt6 cuboctahedra, and faces with twelve AgAg6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. All Pt–Ag bond lengths are 2.89 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Ag2+ atoms to form PtAg6Pt10 cuboctahedra that share corners with ten AgAg6Pt6 cuboctahedra, corners with twelve PtAg6Pt6 cuboctahedra, edges with eight AgAg6Pt6 cuboctahedra, edges with sixteen PtAg6Pt6 cuboctahedra, faces with sixteen equivalent PtAg6Pt10 cuboctahedra, and faces with eighteen AgAg6Pt6 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.83–5.66 Å. All Pt–Ag bond lengths are 2.89 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six equivalent Pt2- and six equivalent Ag2+ atoms to form distorted AgAg6Pt6 cuboctahedra that share corners with twelve AgAg6Pt6 cuboctahedra, edges with twelve equivalent PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with twelve equivalent PtAg6Pt6 cuboctahedra. All Ag–Ag bond lengths are 2.83 Å. In the second Ag2+ site, Ag2+ is bonded to six Pt2- and six equivalent Ag2+ atoms to form distorted AgAg6Pt6 cuboctahedra that share corners with five equivalent PtAg6Pt10 cuboctahedra, corners with twelve AgAg6Pt6 cuboctahedra, edges with ten PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with fifteen PtAg6Pt6 cuboctahedra. All Ag–Pt bond lengths are 2.89 Å. All Ag–Ag bond lengths are 2.83 Å. In the third Ag2+ site, Ag2+ is bonded to six Pt2- and six equivalent Ag2+ atoms to form distorted AgAg6Pt6 cuboctahedra that share corners with five equivalent PtAg6Pt10 cuboctahedra, corners with twelve AgAg6Pt6 cuboctahedra, edges with ten PtAg6Pt6 cuboctahedra, edges with twelve AgAg6Pt6 cuboctahedra, faces with six equivalent AgAg6Pt6 cuboctahedra, and faces with fifteen PtAg6Pt6 cuboctahedra. All Ag–Ag bond lengths are 2.83 Å.
DOI: 10.17188/1712108
title: Materials Data on CdIn by Materials Project

description: InCd is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cd is bonded to six equivalent Cd and six equivalent In atoms to form CdCd6In6 cuboctahedra that share corners with eighteen equivalent CdCd6In6 cuboctahedra, edges with six equivalent CdCd6In6 cuboctahedra, edges with twelve equivalent InCd6In6 cuboctahedra, faces with eight equivalent CdCd6In6 cuboctahedra, and faces with twelve equivalent InCd6In6 cuboctahedra. All Cd–Cd bond lengths are 3.32 Å. All Cd–In bond lengths are 3.34 Å. In is bonded to six equivalent Cd and six equivalent In atoms to form InCd6In6 cuboctahedra that share corners with eighteen equivalent InCd6In6 cuboctahedra, edges with six equivalent InCd6In6 cuboctahedra, edges with twelve equivalent CdCd6In6 cuboctahedra, faces with eight equivalent InCd6In6 cuboctahedra, and faces with twelve equivalent CdCd6In6 cuboctahedra. All In–In bond lengths are 3.32 Å.
DOI: 10.17188/1712109
title: Materials Data on Cu2IBr by Materials Project

description: Cu2IBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to three equivalent I1- and three equivalent Br1- atoms to form a mixture of corner and edge-sharing CuI3Br3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–I bond lengths are 2.79 Å. All Cu–Br bond lengths are 2.77 Å. I1- is bonded to six equivalent Cu1+ atoms to form ICu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with six equivalent ICu6 octahedra, and edges with six equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 1°. Br1- is bonded to six equivalent Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent ICu6 octahedra, edges with six equivalent ICu6 octahedra, and edges with six equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1712110
title: Materials Data on Sm3Ni3Bi4 by Materials Project

description: Sm3Ni3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Bi atoms. All Sm–Ni bond lengths are 3.00 Å. There are four shorter (3.32 Å) and four longer (3.47 Å) Sm–Bi bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms.
DOI: 10.17188/1712111
title: Materials Data on Lu4Co3 by Materials Project

description: Lu4Co3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Lu–Co bond distances ranging from 2.79–2.94 Å. In the second Lu site, Lu is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Lu–Co bond distances ranging from 2.71–2.99 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Co atoms. All Co–Co bond lengths are 2.29 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Lu and one Co atom. In the third Co site, Co is bonded in a 6-coordinate geometry to six equivalent Lu atoms.
DOI: 10.17188/1712112
title: Materials Data on GdDyRh2 by Materials Project

description: DyGdRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 2.98 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.98 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Gd atoms.
DOI: 10.17188/1712113
title: Materials Data on KHo(SO5)2 by Materials Project

description: KHo(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.62–3.30 Å. Ho is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Ho atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ho and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ho, and one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ho, and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one K, one Ho, and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Ho atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ho and one S atom.
DOI: 10.17188/1712115
title: Materials Data on RbNa2C by Materials Project

description: Na2RbC crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of four methane molecules and one Na2Rb framework. In the Na2Rb framework, Rb1+ is bonded in a distorted body-centered cubic geometry to six equivalent Na1+ atoms. All Rb–Na bond lengths are 3.37 Å. Na1+ is bonded in a 3-coordinate geometry to three equivalent Rb1+ atoms.
DOI: 10.17188/1712116
title: Materials Data on LiMn7O12 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: 10.17188/1712117
title: Materials Data on Y3Ge by Materials Project

description: Y3Ge is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Ge atoms to form distorted YY8Ge4 cuboctahedra that share corners with twelve equivalent YY8Ge4 cuboctahedra, edges with eight equivalent YY8Ge4 cuboctahedra, edges with eight equivalent GeY12 cuboctahedra, faces with four equivalent GeY12 cuboctahedra, and faces with ten equivalent YY8Ge4 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.45 Å) Y–Y bond lengths. All Y–Ge bond lengths are 3.45 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Ge atoms. All Y–Ge bond lengths are 3.20 Å. Ge is bonded to twelve Y atoms to form GeY12 cuboctahedra that share corners with four equivalent GeY12 cuboctahedra, edges with eight equivalent GeY12 cuboctahedra, edges with sixteen equivalent YY8Ge4 cuboctahedra, faces with four equivalent GeY12 cuboctahedra, and faces with eight equivalent YY8Ge4 cuboctahedra.
DOI: 10.17188/1712119
title: Materials Data on CuAgPd2 by Materials Project

description: Pd2AgCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2AgCu ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ag and one Cu atom. The Pd–Ag bond length is 2.63 Å. The Pd–Cu bond length is 2.35 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms. Cu is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1712120
title: Materials Data on ZrPOs by Materials Project

description: ZrOsP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five P3- atoms. There are two shorter (2.92 Å) and four longer (3.04 Å) Zr–Os bond lengths. There are one shorter (2.69 Å) and four longer (2.75 Å) Zr–P bond lengths. Os1- is bonded to six equivalent Zr4+, two equivalent Os1-, and four P3- atoms to form a mixture of distorted corner, edge, and face-sharing OsZr6P4Os2 cuboctahedra. Both Os–Os bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.51 Å) Os–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Zr4+ and three equivalent Os1- atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to three equivalent Zr4+ and six equivalent Os1- atoms.
DOI: 10.17188/1712121
title: Materials Data on V5O12 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: 10.17188/1712122
title: Materials Data on NbCoGe by Materials Project

description: NbCoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to six equivalent Co and five equivalent Ge atoms. There are a spread of Nb–Co bond distances ranging from 2.80–3.01 Å. There are three shorter (2.68 Å) and two longer (2.71 Å) Nb–Ge bond lengths. Co is bonded in a 12-coordinate geometry to six equivalent Nb, two equivalent Co, and four equivalent Ge atoms. Both Co–Co bond lengths are 2.75 Å. There are a spread of Co–Ge bond distances ranging from 2.36–2.43 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Co atoms.
DOI: 10.17188/1712123
title: Materials Data on Nd4CdIr by Materials Project

description: Nd4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Nd–Ir bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Nd–Ir bond lengths are 2.90 Å. Both Nd–Cd bond lengths are 3.62 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Nd–Ir bond lengths are 3.59 Å. Both Nd–Cd bond lengths are 3.40 Å. Ir is bonded in a 6-coordinate geometry to nine Nd atoms. Cd is bonded to nine Nd and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.17 Å.
DOI: 10.17188/1712124
title: Materials Data on Ta2MoW by Materials Project

description: Ta2WMo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2WMo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one W and one Mo atom. The Ta–W bond length is 2.32 Å. The Ta–Mo bond length is 2.33 Å. W is bonded in a linear geometry to two equivalent Ta atoms. Mo is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1712125
title: Materials Data on Th2BPO8 by Materials Project

description: Th2BPO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.80 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.84 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Th4+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Th4+ and one B3+ atom.
DOI: 10.17188/1712126
title: Materials Data on Tb3MnB7 by Materials Project

description: Tb3MnB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.62–2.74 Å. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.62–2.69 Å. Mn4+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Mn–B bond distances ranging from 2.27–2.29 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Tb+3.67+ and three B+2.14- atoms. There is one shorter (1.91 Å) and two longer (1.97 Å) B–B bond length. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb+3.67+, two equivalent Mn4+, and three B+2.14- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb+3.67+, two equivalent Mn4+, and three B+2.14- atoms. There is one shorter (1.71 Å) and one longer (1.98 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Tb+3.67+, two equivalent Mn4+, and two equivalent B+2.14- atoms.
DOI: 10.17188/1712127
title: Materials Data on K2ScHgF6 by Materials Project

description: K2ScHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent ScF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.25 Å. Sc2+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.03 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.56 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1712128
title: Materials Data on EuNiP by Materials Project

description: EuNiP crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing EuP6 pentagonal pyramids. All Eu–P bond lengths are 3.09 Å. Ni1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.26 Å. P3- is bonded in a distorted trigonal planar geometry to six equivalent Eu2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1712129
title: Materials Data on EuAgHg2 by Materials Project

description: EuAgHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to six equivalent Ag and eight equivalent Hg atoms. All Eu–Ag bond lengths are 3.70 Å. All Eu–Hg bond lengths are 3.20 Å. Ag is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Hg atoms. All Ag–Hg bond lengths are 3.20 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Ag atoms.