cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276744
title: Materials Data on YbNa2MoPO8 (SG:73) 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: 10.17188/1276745
title: Materials Data on K2NiP2O7 (SG: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: 10.17188/1276746
title: Materials Data on Cr11Ge19 by Materials Project

description: Cr11Ge19 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.46–2.63 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.81 Å. In the third Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.45–2.66 Å. In the fourth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.75 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.70 Å. In the sixth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.69 Å. In the seventh Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.49–2.59 Å. In the eighth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.43–2.89 Å. In the ninth Cr site, Cr is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.45 Å) and two longer (2.70 Å) Cr–Ge bond lengths. In the tenth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.44–2.70 Å. In the eleventh Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.61 Å. In the twelfth Cr site, Cr is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.51 Å) and four longer (2.58 Å) Cr–Ge bond lengths. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the ninth Ge site, Ge is bonded in a 4-coordinate geometry to four Cr atoms. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to five Cr atoms.
DOI: 10.17188/1276747
title: Materials Data on K by Materials Project

description: K is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight equivalent K atoms. All K–K bond lengths are 4.56 Å.
DOI: 10.17188/1276748
title: Materials Data on PuB2 by Materials Project

description: PuB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing PuB12 cuboctahedra. All Pu–B bond lengths are 2.70 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Pu6+ and three equivalent B3- atoms. All B–B bond lengths are 1.82 Å.
DOI: 10.17188/1276749
title: Materials Data on Sm3Ga5O12 by Materials Project

description: Sm3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.51 Å) Sm–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Ga–O bond lengths are 1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.03 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ga3+ atoms.
DOI: 10.17188/1276750
title: Materials Data on Bi8Te9 by Materials Project

description: Bi8Te9 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te3 sheets oriented in the (0, 0, 1) direction and six BiTe sheets oriented in the (0, 0, 1) direction. In each Bi2Te3 sheet, Bi+2.25+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.27 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+2.25+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi+2.25+ atoms to form edge-sharing TeBi6 octahedra. In each BiTe sheet, there are three inequivalent Bi+2.25+ sites. In the first Bi+2.25+ site, Bi+2.25+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.65 Å. In the second Bi+2.25+ site, Bi+2.25+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.11 Å) and three longer (3.28 Å) Bi–Te bond lengths. In the third Bi+2.25+ site, Bi+2.25+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.10 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+2.25+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+2.25+ atoms. In the third Te2- site, Te2- is bonded to six Bi+2.25+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1276751
title: Materials Data on Hf6Ni16Ge7 by Materials Project

description: Hf6Ni16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Ni and four equivalent Ge atoms. There are four shorter (2.78 Å) and four longer (2.82 Å) Hf–Ni bond lengths. All Hf–Ge bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Hf, six Ni, and four Ge atoms. There are three shorter (2.61 Å) and three longer (2.75 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.56 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Hf, three equivalent Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.37 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Hf and eight Ni atoms to form a mixture of corner and face-sharing GeHf4Ni8 cuboctahedra.
DOI: 10.17188/1276752
title: Materials Data on Gd2Ni17 by Materials Project

description: Gd2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.92–3.22 Å. In the second Gd site, Gd is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.82–3.12 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Gd and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.35–2.70 Å. In the second Ni site, Ni is bonded to three Gd and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiGd3Ni9 cuboctahedra. There are four shorter (2.40 Å) and one longer (2.60 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to two equivalent Gd and ten Ni atoms to form a mixture of edge, face, and corner-sharing NiGd2Ni10 cuboctahedra. Both Ni–Ni bond lengths are 2.53 Å. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Gd and thirteen Ni atoms. The Ni–Ni bond length is 2.37 Å.
DOI: 10.17188/1276753
title: Materials Data on Dy(Zn10Ru)2 by Materials Project

description: Dy(RuZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.09 Å) and twelve longer (3.15 Å) Dy–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnDyZn10Ru cuboctahedra, and faces with six equivalent ZnDyZn10Ru cuboctahedra. There are six shorter (2.53 Å) and six longer (2.77 Å) Ru–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Dy, one Ru, and ten Zn atoms to form distorted ZnDyZn10Ru cuboctahedra that share corners with fifteen equivalent ZnDyZn10Ru cuboctahedra, edges with two equivalent ZnDyZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnDyZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–3.04 Å. In the third Zn site, Zn is bonded in a distorted linear geometry to two equivalent Dy and twelve equivalent Zn atoms.
DOI: 10.17188/1276754
title: Materials Data on Bi2Mo2O9 (SG:14) 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: 10.17188/1276755
title: Materials Data on LuCu5 by Materials Project

description: LuCu5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to sixteen Cu atoms. There are twelve shorter (2.89 Å) and four longer (3.02 Å) Lu–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Lu and nine Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuLu3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.89 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Cu atoms.
DOI: 10.17188/1276756
title: Materials Data on Nb6Co16Ge7 by Materials Project

description: Nb6Co16Ge7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to eight Co and four equivalent Ge atoms. There are four shorter (2.70 Å) and four longer (2.80 Å) Nb–Co bond lengths. All Nb–Ge bond lengths are 2.90 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to three equivalent Nb, six Co, and four Ge atoms. There are three shorter (2.56 Å) and three longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.35 Å) and three longer (2.51 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nb, six Co, and three equivalent Ge atoms. All Co–Co bond lengths are 2.71 Å. All Co–Ge bond lengths are 2.32 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Ge site, Ge is bonded to four equivalent Nb and eight Co atoms to form a mixture of distorted face and corner-sharing GeNb4Co8 cuboctahedra.
DOI: 10.17188/1276757
title: Materials Data on GdMgAu by Materials Project

description: GdAuMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing MgAu4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.95 Å) Mg–Au bond lengths. Gd is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.11 Å) and one longer (3.16 Å) Gd–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Gd atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Gd atoms.
DOI: 10.17188/1276758
title: Materials Data on U(Cr3P2)2 by Materials Project

description: U(Cr3P2)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. U is bonded to six Cr and six P atoms to form distorted UCr6P6 cuboctahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with eight CrU2P4 tetrahedra, and faces with two equivalent UCr6P6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.01 Å) U–Cr bond lengths. There are four shorter (2.84 Å) and two longer (2.87 Å) U–P bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with two equivalent UCr6P6 cuboctahedra, corners with ten CrU2P4 tetrahedra, edges with three equivalent UCr6P6 cuboctahedra, edges with five equivalent CrU2P4 tetrahedra, and faces with two CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.33–2.35 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.39–2.41 Å. In the third Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Cr–P bond lengths. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.39 Å) and one longer (2.48 Å) Cr–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms.
DOI: 10.17188/1276760
title: Materials Data on HoGe2Pt by Materials Project

description: HoPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Ho–Pt bond lengths are 3.26 Å. There are a spread of Ho–Ge bond distances ranging from 3.23–3.48 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.21 Å) and two longer (3.33 Å) Ho–Pt bond lengths. There are six shorter (3.01 Å) and two longer (3.07 Å) Ho–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.41 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å.
DOI: 10.17188/1276761
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of ten PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1276762
title: Materials Data on CeGa6Pd by Materials Project

description: CePdGa6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.37 Å) and eight longer (3.41 Å) Ce–Ga bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.40 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Pd, and two equivalent Ga atoms.
DOI: 10.17188/1276763
title: Materials Data on CuSe by Materials Project

description: CuSe is lead oxide structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuSe sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. Se2- is bonded in a 4-coordinate geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1276764
title: Materials Data on Zr3Cu by Materials Project

description: Zr3Cu is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cu atoms to form distorted ZrZr8Cu4 cuboctahedra that share corners with twelve equivalent ZrZr8Cu4 cuboctahedra, edges with eight equivalent CuZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Cu4 cuboctahedra, faces with four equivalent CuZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Cu4 cuboctahedra. All Zr–Zr bond lengths are 3.05 Å. All Zr–Cu bond lengths are 3.05 Å. Cu is bonded to twelve equivalent Zr atoms to form CuZr12 cuboctahedra that share corners with twelve equivalent CuZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Cu4 cuboctahedra, faces with six equivalent CuZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Cu4 cuboctahedra.
DOI: 10.17188/1276765
title: Materials Data on NbPO5 by Materials Project

description: NbOPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1276766
title: Materials Data on Mn7SiO12 (SG:142) 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