cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727935
title: Materials Data on La6Cd(SiS7)2 by Materials Project

description: La6Cd(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.13 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.13 Å. Cd2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.71 Å) and three longer (2.72 Å) Cd–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cd2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Cd2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1727936
title: Materials Data on LiMnOF2 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: 10.17188/1727937
title: Materials Data on Zr3Cd2 by Materials Project

description: (Zr)2ZrCdCd crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of one cadmium molecule; one Zr ribbon oriented in the (1, 0, 0) direction; and one ZrCd ribbon oriented in the (1, 0, 0) direction. In the Zr ribbon, Zr is bonded in a linear geometry to two equivalent Zr atoms. Both Zr–Zr bond lengths are 2.75 Å. In the ZrCd ribbon, Zr is bonded in a linear geometry to two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.75 Å. Cd is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1727938
title: Materials Data on K(FeSe)2 by Materials Project

description: KFe2Se2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent Se atoms. All K–Se bond lengths are 3.40 Å. Fe is bonded to four equivalent Se atoms to form a mixture of distorted edge and corner-sharing FeSe4 tetrahedra. All Fe–Se bond lengths are 2.49 Å. Se is bonded in a 8-coordinate geometry to four equivalent K and four equivalent Fe atoms.
DOI: 10.17188/1727939
title: Materials Data on NaNiP2HO7 by Materials Project

description: NaNiP2HO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.80 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.21 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 three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.21 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom.
DOI: 10.17188/1727940
title: Materials Data on Pr3(Al3Os)4 by Materials Project

description: Pr3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Pr–Os bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.98–3.25 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.43 Å) and six longer (2.62 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Os atoms to form distorted corner-sharing AlPr3Os2 trigonal bipyramids.
DOI: 10.17188/1727941
title: Materials Data on Ba3Tb(BO2)9 by Materials Project

description: Ba3Tb(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.92 Å) Ba–O bond lengths. Tb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Tb–O bond lengths are 2.30 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Tb3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1727942
title: Materials Data on CdAg3 by Materials Project

description: Ag3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded to nine Ag and three equivalent Cd atoms to form AgCd3Ag9 cuboctahedra that share corners with twelve equivalent AgCd3Ag9 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with eighteen AgCd3Ag9 cuboctahedra, faces with six equivalent CdCd6Ag6 cuboctahedra, and faces with twelve AgCd3Ag9 cuboctahedra. There are three shorter (2.93 Å) and six longer (3.01 Å) Ag–Ag bond lengths. All Ag–Cd bond lengths are 2.99 Å. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with six equivalent CdCd6Ag6 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with eighteen AgCd3Ag9 cuboctahedra, and faces with eighteen AgCd3Ag9 cuboctahedra. All Ag–Ag bond lengths are 3.01 Å. In the third Ag site, Ag is bonded to nine Ag and three equivalent Cd atoms to form AgCd3Ag9 cuboctahedra that share corners with seventeen AgCd3Ag9 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with sixteen AgCd3Ag9 cuboctahedra, faces with six equivalent CdCd6Ag6 cuboctahedra, and faces with fifteen AgCd3Ag9 cuboctahedra. There are three shorter (2.93 Å) and six longer (3.01 Å) Ag–Ag bond lengths. All Ag–Cd bond lengths are 2.99 Å. In the fourth Ag site, Ag is bonded to sixteen Ag atoms to form AgAg16 cuboctahedra that share corners with six equivalent CdCd6Ag6 cuboctahedra, corners with sixteen AgCd3Ag9 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with eighteen AgCd3Ag9 cuboctahedra, and faces with thirty-four AgCd3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.93–6.02 Å. In the fifth Ag site, Ag is bonded to nine Ag and three equivalent Cd atoms to form AgCd3Ag9 cuboctahedra that share corners with seventeen AgCd3Ag9 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with sixteen AgCd3Ag9 cuboctahedra, faces with six equivalent CdCd6Ag6 cuboctahedra, and faces with fifteen AgAg16 cuboctahedra. All Ag–Ag bond lengths are 3.01 Å. All Ag–Cd bond lengths are 2.99 Å. Cd is bonded to six equivalent Ag and six equivalent Cd atoms to form CdCd6Ag6 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, corners with six equivalent CdCd6Ag6 cuboctahedra, edges with six equivalent CdCd6Ag6 cuboctahedra, edges with eighteen AgCd3Ag9 cuboctahedra, faces with six equivalent CdCd6Ag6 cuboctahedra, and faces with twelve equivalent AgCd3Ag9 cuboctahedra. All Cd–Cd bond lengths are 3.01 Å.
DOI: 10.17188/1727943
title: Materials Data on UCu4Pd by Materials Project

description: UCu4Pd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Pd and twelve equivalent Cu atoms. All U–Pd bond lengths are 3.05 Å. All U–Cu bond lengths are 2.92 Å. Pd is bonded in a 4-coordinate geometry to four equivalent U and twelve equivalent Cu atoms. All Pd–Cu bond lengths are 2.92 Å. Cu is bonded to three equivalent U, three equivalent Pd, and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuU3Cu6Pd3 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.51 Å) Cu–Cu bond lengths.
DOI: 10.17188/1727944
title: Materials Data on AlAs2 by Materials Project

description: AlAs2 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Al3+ is bonded in a 4-coordinate geometry to four As+1.50- atoms. There are a spread of Al–As bond distances ranging from 2.50–2.64 Å. There are four inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a distorted linear geometry to two equivalent Al3+ atoms. In the second As+1.50- site, As+1.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms. In the third As+1.50- site, As+1.50- is bonded in a distorted L-shaped geometry to two equivalent Al3+ atoms. In the fourth As+1.50- site, As+1.50- is bonded in a distorted water-like geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1727945
title: Materials Data on Na2IrAuF6 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: 10.17188/1727947
title: Materials Data on Ce(IO3)3 by Materials Project

description: Ce(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two Ce(O3I)3 ribbons oriented in the (1, 0, 0) direction. Ce3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 1.87–2.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ce3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second I5+ site, I5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1727948
title: Materials Data on Li5Ni5(SnO6)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: 10.17188/1727949
title: Materials Data on Pr(CuO2)2 by Materials Project

description: Pr(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pr4+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr4+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OPr2Cu2 tetrahedra.
DOI: 10.17188/1727950
title: Materials Data on Cr2CoSe3S by Materials Project

description: Cr2CoSe3S crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to five Se2- and one S2- atom to form CrSe5S octahedra that share corners with six equivalent CoSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one CoSe5S octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–Se bond distances ranging from 2.48–2.60 Å. The Cr–S bond length is 2.35 Å. In the second Cr3+ site, Cr3+ is bonded to four Se2- and two equivalent S2- atoms to form CrSe4S2 octahedra that share corners with six equivalent CoSe5S octahedra, edges with six CrSe5S octahedra, and a faceface with one CoSe5S octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Se bond distances ranging from 2.50–2.63 Å. Both Cr–S bond lengths are 2.39 Å. Co2+ is bonded to five Se2- and one S2- atom to form CoSe5S octahedra that share corners with twelve CrSe5S octahedra, edges with two equivalent CoSe5S octahedra, and faces with two CrSe5S octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.46–2.50 Å. The Co–S bond length is 2.33 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cr3+ and two equivalent Co2+ atoms. S2- is bonded to three Cr3+ and one Co2+ atom to form distorted corner-sharing SCr3Co trigonal pyramids.
DOI: 10.17188/1727951
title: Materials Data on NiTe(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: 10.17188/1727952
title: Materials Data on PuPt5 by Materials Project

description: PuPt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pu3+ is bonded in a 12-coordinate geometry to sixteen Pt+0.60- atoms. There are twelve shorter (3.13 Å) and four longer (3.27 Å) Pu–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pu3+ and twelve equivalent Pt+0.60- atoms to form distorted PtPu4Pt12 tetrahedra that share corners with twelve equivalent PtPu3Pt9 cuboctahedra, faces with twenty-eight equivalent PtPu3Pt9 cuboctahedra, and faces with twelve equivalent PtPu4Pt12 tetrahedra. All Pt–Pt bond lengths are 3.13 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to three equivalent Pu3+ and nine Pt+0.60- atoms to form distorted PtPu3Pt9 cuboctahedra that share corners with eighteen equivalent PtPu3Pt9 cuboctahedra, corners with three equivalent PtPu4Pt12 tetrahedra, edges with six equivalent PtPu3Pt9 cuboctahedra, faces with eighteen equivalent PtPu3Pt9 cuboctahedra, and faces with seven equivalent PtPu4Pt12 tetrahedra. There are three shorter (2.66 Å) and three longer (2.68 Å) Pt–Pt bond lengths.
DOI: 10.17188/1727953
title: Materials Data on Li4Ti3Mn4(CoO9)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: 10.17188/1727954
title: Materials Data on BiPd3 by Materials Project

description: Pd3Bi is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Pd and four equivalent Bi atoms. All Pd–Pd bond lengths are 2.86 Å. All Pd–Bi bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight equivalent Pd and six equivalent Bi atoms. All Pd–Bi bond lengths are 3.31 Å. Bi is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms.
DOI: 10.17188/1727955
title: Materials Data on Li3Mn4O8 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: 10.17188/1727956
title: Materials Data on Y3AlC3 by Materials Project

description: Y3AlC3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y3AlC3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted T-shaped geometry to three C4- atoms. There are one shorter (2.35 Å) and two longer (2.47 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine C4- atoms. There are a spread of Y–C bond distances ranging from 2.49–2.70 Å. Al3+ is bonded in a single-bond geometry to one C4- atom. The Al–C bond length is 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to five Y3+ and one C4- atom. The C–C bond length is 1.32 Å. In the second C4- site, C4- is bonded to five Y3+ and one Al3+ atom to form edge-sharing CY5Al octahedra.
DOI: 10.17188/1727957
title: Materials Data on Cu3Ni by Materials Project

description: NiCu3 is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms. All Ni–Ni bond lengths are 2.46 Å. All Ni–Cu bond lengths are 2.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six Cu atoms. There are four shorter (2.46 Å) and two longer (2.50 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a distorted body-centered cubic geometry to eight Cu atoms. All Cu–Cu bond lengths are 2.46 Å.
DOI: 10.17188/1727958
title: Materials Data on HfZn2 by Materials Project

description: HfZn2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Zn atoms. There are one shorter (3.08 Å) and three longer (3.21 Å) Hf–Hf bond lengths. There are a spread of Hf–Zn bond distances ranging from 3.03–3.07 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Zn atoms. All Hf–Hf bond lengths are 3.21 Å. There are a spread of Hf–Zn bond distances ranging from 3.03–3.07 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Zn atoms. There are one shorter (3.08 Å) and three longer (3.21 Å) Hf–Hf bond lengths. There are a spread of Hf–Zn bond distances ranging from 3.03–3.07 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Zn atoms. All Hf–Hf bond lengths are 3.21 Å. There are a spread of Hf–Zn bond distances ranging from 3.03–3.07 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Zn atoms. The Hf–Hf bond length is 3.11 Å. There are a spread of Hf–Zn bond distances ranging from 3.04–3.06 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf and twelve Zn atoms. There are a spread of Hf–Zn bond distances ranging from 3.04–3.06 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Hf and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnHf6Zn6 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.61 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six Hf and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnHf6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å. In the third Zn site, Zn is bonded to six Hf and six Zn atoms to form a mixture of face, edge, and corner-sharing ZnHf6Zn6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.70 Å) Zn–Zn bond lengths.
DOI: 10.17188/1727959
title: Materials Data on FeO2 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