cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1339712
title: Materials Data on Sr4CaMn2(SO3)2 (SG:115) 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: 10.17188/1339713
title: Materials Data on Mg(NiS2)2 by Materials Project

description: Mg(NiS2)2 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with twelve NiS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.41 Å) and two longer (2.42 Å) Mg–S bond lengths. In the second Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with twelve NiS6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.41 Å) and one longer (2.42 Å) Mg–S bond lengths. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Ni–S bond lengths. In the second Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Ni–S bond lengths. In the third Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.31–2.33 Å. In the fourth Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six MgS4 tetrahedra and edges with six NiS6 octahedra. There are two shorter (2.31 Å) and four longer (2.32 Å) Ni–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the second S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the third S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the fourth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the fifth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the sixth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the seventh S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra. In the eighth S2- site, S2- is bonded to one Mg2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing SMgNi3 tetrahedra.
DOI: 10.17188/1339714
title: Materials Data on Ca(CrS2)4 by Materials Project

description: Ca(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.36 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.41 Å) and four longer (2.42 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.50+ atoms.
DOI: 10.17188/1339715
title: Materials Data on Zn(NiS2)4 by Materials Project

description: Zn(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.34 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.27 Å) and two longer (2.29 Å) Ni–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ni+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1339716
title: Materials Data on Mg(NiS2)4 by Materials Project

description: Mg(NiS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Mg–S bond lengths are 2.54 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ni–S bond lengths are 2.32 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six NiS6 octahedra. There are four shorter (2.28 Å) and two longer (2.30 Å) Ni–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Ni+3.50+ atoms.
DOI: 10.17188/1339717
title: Materials Data on WN2 by Materials Project

description: WN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W6+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 pentagonal pyramids. There are a spread of W–N bond distances ranging from 1.90–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent W6+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent W6+ atoms.
DOI: 10.17188/1340057
title: Materials Data on Hf6Zn6N by Materials Project

description: Hf6Zn6N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a single-bond geometry to six Zn and one N atom. There are two shorter (2.85 Å) and four longer (3.07 Å) Hf–Zn bond lengths. The Hf–N bond length is 2.27 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six equivalent Hf and six Zn atoms. There are three shorter (2.59 Å) and three longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form ZnHf6Zn6 cuboctahedra that share corners with six equivalent NHf6 octahedra and faces with six equivalent ZnHf6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. N is bonded to six equivalent Hf atoms to form NHf6 octahedra that share corners with twelve equivalent ZnHf6Zn6 cuboctahedra.
DOI: 10.17188/1340058
title: Materials Data on TiZnN2 by Materials Project

description: TiZnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four N3- atoms to form TiN4 tetrahedra that share corners with four equivalent TiN4 tetrahedra and corners with eight equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.94 Å) Ti–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with four equivalent ZnN4 tetrahedra and corners with eight equivalent TiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) Zn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form corner-sharing NTi2Zn2 tetrahedra.
DOI: 10.17188/1340059
title: Materials Data on ZrZn16 by Materials Project

description: ZrZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Zr–Zn bond distances ranging from 2.84–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Zr and eight Zn atoms. There are four shorter (2.75 Å) and four longer (2.80 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to two equivalent Zr and ten Zn atoms to form ZnZr2Zn10 cuboctahedra that share corners with two equivalent ZnZr2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are six shorter (2.65 Å) and four longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Zr and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.13 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Zr and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.90 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to one Zr and eleven Zn atoms. There are one shorter (2.61 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnZr2Zn10 cuboctahedra. The Zn–Zn bond length is 2.90 Å.
DOI: 10.17188/1340060
title: Materials Data on HfZn16 by Materials Project

description: HfZn16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Hf–Zn bond distances ranging from 2.83–3.01 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to one Hf and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–3.13 Å. In the second Zn site, Zn is bonded to two equivalent Hf and ten Zn atoms to form ZnHf2Zn10 cuboctahedra that share corners with two equivalent ZnHf2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.87 Å. In the third Zn site, Zn is bonded in a 9-coordinate geometry to one Hf and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–3.12 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to one Hf and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to one Hf and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.90 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to one Hf and eleven Zn atoms. There are one shorter (2.62 Å) and one longer (2.66 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded to twelve Zn atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent ZnZn12 cuboctahedra and faces with four ZnHf2Zn10 cuboctahedra. The Zn–Zn bond length is 2.89 Å.
DOI: 10.17188/1342472
title: Materials Data on Pm2O3 by Materials Project

description: Pm2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pm–O bond distances ranging from 2.29–2.58 Å. In the second Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pm–O bond distances ranging from 2.32–2.76 Å. In the third Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pm–O bond distances ranging from 2.32–2.84 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Pm3+ atoms to form distorted OPm5 square pyramids that share corners with seven OPm4 tetrahedra, corners with two equivalent OPm4 trigonal pyramids, edges with two equivalent OPm6 octahedra, edges with two equivalent OPm5 square pyramids, edges with three OPm4 tetrahedra, and edges with three equivalent OPm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Pm3+ atoms to form OPm4 tetrahedra that share corners with two equivalent OPm6 octahedra, corners with two equivalent OPm5 square pyramids, corners with four OPm4 tetrahedra, corners with six equivalent OPm4 trigonal pyramids, an edgeedge with one OPm6 octahedra, edges with two equivalent OPm5 square pyramids, and an edgeedge with one OPm4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. In the third O2- site, O2- is bonded to four Pm3+ atoms to form distorted OPm4 trigonal pyramids that share a cornercorner with one OPm6 octahedra, corners with two equivalent OPm5 square pyramids, corners with nine OPm4 tetrahedra, corners with two equivalent OPm4 trigonal pyramids, edges with three equivalent OPm5 square pyramids, and edges with two equivalent OPm4 trigonal pyramids. The corner-sharing octahedral tilt angles are 35°. In the fourth O2- site, O2- is bonded to six Pm3+ atoms to form OPm6 octahedra that share corners with six OPm4 tetrahedra, corners with two equivalent OPm4 trigonal pyramids, edges with two equivalent OPm6 octahedra, edges with four equivalent OPm5 square pyramids, and edges with six OPm4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pm3+ atoms to form OPm4 tetrahedra that share a cornercorner with one OPm6 octahedra, corners with five equivalent OPm5 square pyramids, corners with four OPm4 tetrahedra, corners with three equivalent OPm4 trigonal pyramids, edges with two equivalent OPm6 octahedra, an edgeedge with one OPm5 square pyramid, and edges with two equivalent OPm4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1342473
title: Materials Data on Pm2O3 by Materials Project

description: Pm2O3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Pm–O bond distances ranging from 2.35–2.44 Å. In the second Pm3+ site, Pm3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing PmO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Pm–O bond lengths are 2.39 Å. O2- is bonded to four Pm3+ atoms to form a mixture of distorted edge and corner-sharing OPm4 trigonal pyramids.
DOI: 10.17188/1343573
title: Materials Data on Pm2O3 by Materials Project

description: Pm2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pm–O bond distances ranging from 2.30–2.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pm3+ atoms to form OPm4 tetrahedra that share corners with six equivalent OPm6 octahedra, corners with six equivalent OPm4 tetrahedra, edges with three equivalent OPm6 octahedra, and edges with three equivalent OPm4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent Pm3+ atoms to form OPm6 octahedra that share corners with twelve equivalent OPm4 tetrahedra, edges with six equivalent OPm6 octahedra, and edges with six equivalent OPm4 tetrahedra.
DOI: 10.17188/1344561
title: Materials Data on MgSiAs2 by Materials Project

description: MgSiAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra and corners with eight equivalent SiAs4 tetrahedra. All Mg–As bond lengths are 2.64 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and corners with eight equivalent MgAs4 tetrahedra. All Si–As bond lengths are 2.38 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form corner-sharing AsMg2Si2 tetrahedra.
DOI: 10.17188/1344562
title: Materials Data on MgGeAs2 by Materials Project

description: MgGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with four equivalent MgAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Mg–As bond lengths are 2.64 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent MgAs4 tetrahedra. All Ge–As bond lengths are 2.48 Å. As3- is bonded to two equivalent Mg2+ and two equivalent Ge4+ atoms to form corner-sharing AsMg2Ge2 tetrahedra.
DOI: 10.17188/1344563
title: Materials Data on PmMg by Materials Project

description: MgPm is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. All Mg–Pm bond lengths are 3.34 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1344564
title: Materials Data on EuCd by Materials Project

description: EuCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Eu–Cd bond lengths are 3.45 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1344565
title: Materials Data on Bi2H18C3(IN)9 by Materials Project

description: (CN3H6)3Bi2I9 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Bi2I9 clusters. In each Bi2I9 cluster, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.97–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Bi3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1344566
title: Materials Data on Sn3H8C2NO7 by Materials Project

description: (CH3)2NH2Sn3O7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two dimethylazanium molecules and one Sn3O7 sheet oriented in the (0, 0, 1) direction. In the Sn3O7 sheet, there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to five O2- atoms to form distorted corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.91–2.17 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.93–2.15 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.91–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Sn+2.67+ atom.