cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705326
title: Materials Data on LiFeF4 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: 10.17188/1705327
title: Materials Data on Mg5CuN4 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: 10.17188/1705328
title: Materials Data on Li3Mn(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: 10.17188/1705329
title: Materials Data on Zn10Cr(B4Rh9)2 by Materials Project

description: CrZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Cr–Rh bond lengths are 2.57 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.71 Å) and two longer (2.84 Å) Rh–Zn bond lengths. There are two shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.84 Å. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.88 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.77 Å. Both Rh–B bond lengths are 2.10 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Cr, four equivalent Zn, and two equivalent B atoms. There are two shorter (2.80 Å) and two longer (2.89 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.20 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.55 Å. Both Zn–B bond lengths are 2.63 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to ten Rh, two equivalent Zn, and one B atom. Both Zn–Zn bond lengths are 2.87 Å. The Zn–B bond length is 2.71 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.66 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms.
DOI: 10.17188/1705330
title: Materials Data on Ba4PrGd(Cu3O7)2 by Materials Project

description: Ba4GdPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1705331
title: Materials Data on Cs2HgAsI6 by Materials Project

description: Cs2HgAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.27 Å. Hg2+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.13 Å. As2+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.91 Å. I1- is bonded to four equivalent Cs1+, one Hg2+, and one As2+ atom to form a mixture of distorted edge, corner, and face-sharing ICs4HgAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1705332
title: Materials Data on Li4V2Ni3Sb3O16 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: 10.17188/1705333
title: Materials Data on MnSO6 by Materials Project

description: MnO3SO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four manganese;trihydrate molecules and four sulfur trioxide molecules.
DOI: 10.17188/1705334
title: Materials Data on Li3MnOF4 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: 10.17188/1705335
title: Materials Data on Li5Fe3(CoO5)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: 10.17188/1705336
title: Materials Data on HoMn6(Sn2Ge)2 by Materials Project

description: HoMn6Sn4Ge2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded to two equivalent Sn and six equivalent Ge atoms to form distorted edge-sharing HoSn2Ge6 hexagonal bipyramids. Both Ho–Sn bond lengths are 2.89 Å. All Ho–Ge bond lengths are 3.09 Å. Mn is bonded in a 12-coordinate geometry to four Sn and two equivalent Ge atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Mn–Sn bond lengths. Both Mn–Ge bond lengths are 2.54 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.88 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Mn atoms.
DOI: 10.17188/1705337
title: Materials Data on Mg3Si2 by Materials Project

description: Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.00 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.94 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.83 Å) and two longer (2.92 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are two shorter (2.67 Å) and two longer (2.83 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1705338
title: Materials Data on H2CBrCl by Materials Project

description: CH2BrCl crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight bromochloromethane molecules. C2+ is bonded in a distorted tetrahedral geometry to two H, one Br1-, and one Cl1- atom. Both C–H bond lengths are 1.09 Å. The C–Br bond length is 1.96 Å. The C–Cl bond length is 1.77 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. Br1- is bonded in a single-bond geometry to one C2+ atom. Cl1- is bonded in a single-bond geometry to one C2+ atom.
DOI: 10.17188/1705340
title: Materials Data on Na3SrTa4O12 by Materials Project

description: Na3SrTa4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.99 Å. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.11 Å. There are two inequivalent Ta+4.75+ sites. In the first Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.75+ site, Ta+4.75+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Sr2+, and two Ta+4.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Sr2+, and two Ta+4.75+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and two equivalent Ta+4.75+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Ta+4.75+ atoms.
DOI: 10.17188/1705341
title: Materials Data on S(NF3)2 by Materials Project

description: N2SF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonia molecules and one sulfur hexafluoride molecule.
DOI: 10.17188/1705342
title: Materials Data on Li2CrSiO4 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: 10.17188/1705344
title: Materials Data on SnC2(SN)2 by Materials Project

description: SnSC2SN2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitrogen molecules, two C2S clusters, and two SnS clusters. In each C2S cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.62 Å. S2- is bonded in a distorted bent 150 degrees geometry to two C4+ atoms. In each SnS cluster, Sn2+ is bonded in a single-bond geometry to one S2- atom. The Sn–S bond length is 2.32 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom.
DOI: 10.17188/1705345
title: Materials Data on CdHg3 by Materials Project

description: Hg3Cd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four equivalent Hg and four equivalent Cd atoms to form a mixture of distorted edge, face, and corner-sharing HgCd4Hg4 tetrahedra. All Hg–Hg bond lengths are 3.35 Å. All Hg–Cd bond lengths are 3.35 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1705346
title: Materials Data on CsBa2Zn2F9 by Materials Project

description: CsBa2Zn2F9 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, faces with four equivalent BaF12 cuboctahedra, and faces with four ZnF6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Cs–F bond distances ranging from 2.98–3.18 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent BaF12 cuboctahedra, faces with four equivalent CsF12 cuboctahedra, and faces with six ZnF6 octahedra. There are a spread of Ba–F bond distances ranging from 2.78–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.78–3.12 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, a faceface with one CsF12 cuboctahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.99 Å) and three longer (2.16 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent ZnF6 octahedra, faces with three equivalent CsF12 cuboctahedra, and faces with three equivalent BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.00 Å) and three longer (2.17 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+, three Ba2+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two Ba2+, and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Cs1+, three Ba2+, and two Zn2+ atoms.
DOI: 10.17188/1705347
title: Materials Data on ReOs by Materials Project

description: ReOs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re is bonded to six equivalent Re and six equivalent Os atoms to form distorted ReRe6Os6 cuboctahedra that share corners with eighteen equivalent ReRe6Os6 cuboctahedra, edges with six equivalent ReRe6Os6 cuboctahedra, edges with twelve equivalent OsRe6Os6 cuboctahedra, faces with eight equivalent ReRe6Os6 cuboctahedra, and faces with twelve equivalent OsRe6Os6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. All Re–Os bond lengths are 2.72 Å. Os is bonded to six equivalent Re and six equivalent Os atoms to form distorted OsRe6Os6 cuboctahedra that share corners with eighteen equivalent OsRe6Os6 cuboctahedra, edges with six equivalent OsRe6Os6 cuboctahedra, edges with twelve equivalent ReRe6Os6 cuboctahedra, faces with eight equivalent OsRe6Os6 cuboctahedra, and faces with twelve equivalent ReRe6Os6 cuboctahedra. All Os–Os bond lengths are 2.78 Å.
DOI: 10.17188/1705348
title: Materials Data on LiVCrP2(O4F)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: 10.17188/1705349
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.22 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.00 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.02 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.68 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.85 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.84 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.68 Å) and one longer (2.70 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms.
DOI: 10.17188/1705350
title: Materials Data on Li2MnSiO4 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