cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726696
title: Materials Data on Mg5Sn by Materials Project

description: Mg5Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Sn atoms. All Mg–Mg bond lengths are 3.16 Å. Both Mg–Sn bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sn atoms to form distorted MgMg9Sn3 cuboctahedra that share corners with nine equivalent MgMg9Sn3 cuboctahedra, corners with nine equivalent SnMg12 cuboctahedra, edges with six equivalent MgMg9Sn3 cuboctahedra, faces with three equivalent SnMg12 cuboctahedra, and faces with five equivalent MgMg9Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sn bond lengths are 3.26 Å. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Sn3 cuboctahedra, edges with six equivalent SnMg12 cuboctahedra, faces with two equivalent SnMg12 cuboctahedra, and faces with six equivalent MgMg9Sn3 cuboctahedra.
DOI: 10.17188/1726697
title: Materials Data on Tb2CuSb3 by Materials Project

description: (TbSb)2CuSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one copper molecule, and two TbSb clusters. In each TbSb cluster, Tb3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Tb–Sb bond length is 2.65 Å. Sb+2.33- is bonded in a single-bond geometry to one Tb3+ atom.
DOI: 10.17188/1726698
title: Materials Data on V2MoRh by Materials Project

description: V2MoRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2MoRh ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one Mo and one Rh atom. The V–Mo bond length is 2.17 Å. The V–Rh bond length is 2.25 Å. Mo is bonded in a linear geometry to two equivalent V atoms. Rh is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1726699
title: Materials Data on La2CoSn4 by Materials Project

description: La2CoSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to one Co and ten Sn atoms. The La–Co bond length is 3.45 Å. There are eight shorter (3.34 Å) and two longer (3.50 Å) La–Sn bond lengths. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Co and ten Sn atoms. All La–Co bond lengths are 3.65 Å. There are a spread of La–Sn bond distances ranging from 3.39–3.67 Å. Co is bonded in a 5-coordinate geometry to five La and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.49–2.55 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six La and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four La and two equivalent Co atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four La and two equivalent Co atoms.
DOI: 10.17188/1726700
title: Materials Data on Si2Sb2Mo13O28 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: 10.17188/1726701
title: Materials Data on LiLuTl2 by Materials Project

description: LiLuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.14 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms. All Lu–Tl bond lengths are 3.14 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Lu atoms.
DOI: 10.17188/1726702
title: Materials Data on Ca5(ReN3)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: 10.17188/1726703
title: Materials Data on NaLi2MnPCO7 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: 10.17188/1726705
title: Materials Data on LiS2N3O8 by Materials Project

description: LiNS2O8N2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules and one LiNS2O8 ribbon oriented in the (0, 1, 0) direction. In the LiNS2O8 ribbon, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. N+3.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.37 Å) N–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.43 Å) and one longer (1.44 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There is three shorter (1.45 Å) and one longer (1.78 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N+3.67+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom.
DOI: 10.17188/1726706
title: Materials Data on Mg2NiH4 by Materials Project

description: Mg2NiH4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Mg–H bond distances ranging from 2.02–2.29 Å. Ni is bonded in a distorted trigonal pyramidal geometry to four H atoms. There is two shorter (1.53 Å) and two longer (1.55 Å) Ni–H bond length. There are two inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to three equivalent Mg and one Ni atom. In the second H site, H is bonded to four equivalent Mg and one Ni atom to form a mixture of distorted corner, edge, and face-sharing HMg4Ni square pyramids.
DOI: 10.17188/1726707
title: Materials Data on Mg(GeN)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: 10.17188/1726708
title: Materials Data on Th5Sn4 by Materials Project

description: Th5Sn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.16–3.29 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Th–Sn bond distances ranging from 3.25–3.83 Å. In the third Th site, Th is bonded to six Sn atoms to form distorted corner-sharing ThSn6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Th–Sn bond distances ranging from 3.21–3.46 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Th and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Th atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Th and one Sn atom.
DOI: 10.17188/1726710
title: Materials Data on CdSe2 by Materials Project

description: CdSe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent Se1- atoms to form CdSe6 octahedra that share corners with twelve equivalent CdSe6 octahedra and corners with six equivalent SeCd3Se tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Cd–Se bond lengths are 2.85 Å. Se1- is bonded to three equivalent Cd2+ and one Se1- atom to form distorted SeCd3Se tetrahedra that share corners with three equivalent CdSe6 octahedra and corners with fifteen equivalent SeCd3Se tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Se–Se bond length is 2.40 Å.
DOI: 10.17188/1726711
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1726712
title: Materials Data on Li4Zr3O8 by Materials Project

description: Li4Zr3O8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.16–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six ZrO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.10 Å) and four longer (2.24 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are four shorter (2.16 Å) and two longer (2.34 Å) Li–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Zr–O bond distances ranging from 2.07–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Zr4+ atoms to form OLi3Zr2 square pyramids that share corners with nine OLi3Zr2 square pyramids, edges with four equivalent OLi3Zr3 octahedra, and edges with four OLi3Zr2 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Zr4+ atoms to form OLi3Zr2 square pyramids that share corners with four equivalent OLi3Zr3 octahedra, corners with five OLi3Zr2 square pyramids, edges with two equivalent OLi3Zr3 octahedra, and edges with six OLi3Zr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the third O2- site, O2- is bonded to three Li1+ and three Zr4+ atoms to form OLi3Zr3 octahedra that share corners with two equivalent OLi3Zr3 octahedra, corners with four equivalent OLi3Zr2 square pyramids, edges with two equivalent OLi3Zr3 octahedra, and edges with ten OLi3Zr2 square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1726714
title: Materials Data on Li2Si5Ni2O13 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: 10.17188/1726715
title: Materials Data on K2P2PdS6 by Materials Project

description: K2PdP2S6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.66 Å. In the second K1+ site, K1+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.48–3.82 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.37 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (1.99 Å) and two longer (2.06 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (1.99 Å) and one longer (2.16 Å) P–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four K1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Pd2+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom.
DOI: 10.17188/1726716
title: Materials Data on Zr2InAu2 by Materials Project

description: Zr2Au2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.83 Å) and four longer (2.98 Å) Zr–Au bond lengths. All Zr–In bond lengths are 3.43 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.93 Å) Zr–Au bond lengths. All Zr–In bond lengths are 3.29 Å. Au is bonded in a 10-coordinate geometry to six Zr and two equivalent In atoms. Both Au–In bond lengths are 3.02 Å. In is bonded in a 4-coordinate geometry to eight Zr and four equivalent Au atoms.
DOI: 10.17188/1726717
title: Materials Data on Li7Mn5O12 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: 10.17188/1726719
title: Materials Data on Tb4MgRu by Materials Project

description: MgTb4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tb atoms to form a mixture of corner and face-sharing MgTb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. There are three shorter (3.34 Å) and six longer (3.58 Å) Mg–Tb bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Tb–Ru bond lengths are 2.84 Å. In the second Tb site, Tb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 2.79 Å. In the third Tb site, Tb is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both Tb–Ru bond lengths are 3.53 Å. Ru is bonded in a 6-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1726720
title: Materials Data on Dy(AlCr)6 by Materials Project

description: Dy(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.30 Å) and eight longer (3.35 Å) Dy–Cr bond lengths. There are a spread of Dy–Al bond distances ranging from 2.94–3.06 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Dy, four Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrDy2Al6Cr4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.59–2.68 Å. In the second Cr site, Cr is bonded to two equivalent Dy, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrDy2Al6Cr4 cuboctahedra. There are four shorter (2.66 Å) and two longer (2.72 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Dy, six Cr, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Dy, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.02 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, six Cr, and four Al atoms.
DOI: 10.17188/1726721
title: Materials Data on Cr3(P2O7)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: 10.17188/1726723
title: Materials Data on ZnHgSe2 by Materials Project

description: HgZnSe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.70 Å) Hg–Se bond lengths. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.56 Å) Zn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Hg2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Hg tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Hg2+ and one Zn2+ atom to form corner-sharing SeZnHg3 tetrahedra.
DOI: 10.17188/1726724
title: Materials Data on Ba4Y2Cu5PdO14 by Materials Project

description: Ba4Y2PdCu5O14 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 2.77–3.10 Å. In the second 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 2.76–3.08 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.43 Å. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.05 Å) Pd–O bond lengths. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.37 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.26 Å. In the third Cu2+ site, Cu2+ 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Pd4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OBa4CuPd octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Pd4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms.