cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738325
title: Materials Data on Ca5V3O12 by Materials Project

description: Ca5V3O12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.70 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three VO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and edges with two VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. There are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.77–1.79 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and edges with two equivalent CaO7 pentagonal bipyramids. There is one shorter (1.72 Å) and three longer (1.75 Å) V–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 Ca2+ and one V+4.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one V+4.67+ atom to form edge-sharing OCa3V tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one V+4.67+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.67+ atom.
DOI: 10.17188/1738326
title: Materials Data on ReW3 by Materials Project

description: W3Re crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. W is bonded in a 6-coordinate geometry to two equivalent W and four equivalent Re atoms. Both W–W bond lengths are 2.53 Å. All W–Re bond lengths are 2.83 Å. Re is bonded to twelve equivalent W atoms to form a mixture of edge and face-sharing ReW12 cuboctahedra.
DOI: 10.17188/1738327
title: Materials Data on ZnCu2H4(SO4)2 by Materials Project

description: Cu2ZnH4(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.21 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.52–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+, one Zn2+, and one S2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1738328
title: Materials Data on VH5Se2NO7 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: 10.17188/1738329
title: Materials Data on Sr4CaPr2Cu4HgO14 by Materials Project

description: Sr4CaPr2Cu4HgO14 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.75 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. There are two inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.48 Å. In the second Pr4+ site, Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with four equivalent PrO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.26 Å) and four longer (2.69 Å) Pr–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PrO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.15 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.90 Å) and one longer (2.30 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent PrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.15 Å) and four longer (2.69 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two equivalent Pr4+, and two equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OSr2Pr2Hg2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Sr2+, one Pr4+, and one Cu2+ atom to form distorted OSr4PrCu octahedra that share corners with five equivalent OSr4PrCu octahedra and edges with eight OSr2Pr2Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Hg2+ atom to form distorted OSr4CuHg octahedra that share corners with five equivalent OSr4CuHg octahedra and edges with eight OSr2Pr2Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Pr4+, and two Cu2+ atoms.
DOI: 10.17188/1738330
title: Materials Data on Er2Fe17C2 by Materials Project

description: Er2Fe17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.03–3.34 Å. Both Er–C bond lengths are 2.49 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are two shorter (2.43 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.85 Å. In the fourth Fe site, Fe is bonded to three equivalent Er and nine Fe atoms to form FeEr3Fe9 cuboctahedra that share corners with nine FeEr3Fe9 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, edges with four FeEr3Fe9 cuboctahedra, faces with four FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are two shorter (2.46 Å) and two longer (2.52 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr3Fe9 cuboctahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. In the seventh Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Fe9 cuboctahedra, faces with six FeEr3Fe9 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with six FeEr3Fe9 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, and faces with six FeEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.
DOI: 10.17188/1738331
title: Materials Data on Ta3RhS6 by Materials Project

description: Ta3RhS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with six equivalent RhS6 octahedra and edges with six equivalent TaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Ta–S bond lengths are 2.48 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with three equivalent RhS6 octahedra, edges with six TaS6 pentagonal pyramids, and a faceface with one RhS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.46 Å) and three longer (2.52 Å) Ta–S bond lengths. Rh3+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with twelve TaS6 pentagonal pyramids and faces with two equivalent TaS6 pentagonal pyramids. All Rh–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta3+ and one Rh3+ atom.
DOI: 10.17188/1738332
title: Materials Data on ZrAsIr by Materials Project

description: ZrIrAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to six equivalent Ir and four equivalent As atoms. All Zr–Ir bond lengths are 3.06 Å. All Zr–As bond lengths are 2.65 Å. Ir is bonded in a distorted q6 geometry to six equivalent Zr and four equivalent As atoms. All Ir–As bond lengths are 2.65 Å. As is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ir atoms.
DOI: 10.17188/1738333
title: Materials Data on Li3V4(PO4)6 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: 10.17188/1738334
title: Materials Data on U2Si5Rh3 by Materials Project

description: U2Rh3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 3.00–3.26 Å. There are two inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.59 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.47 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, three Rh+3.33+, and two Si4- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent U5+, three Rh+3.33+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to four equivalent U5+ and four equivalent Rh+3.33+ atoms. In the fourth Si4- site, Si4- is bonded in a 3-coordinate geometry to four equivalent U5+, three Rh+3.33+, and two equivalent Si4- atoms.
DOI: 10.17188/1738335
title: Materials Data on Co(NiN)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: 10.17188/1738336
title: Materials Data on NdTa2O6 by Materials Project

description: NdTa2O6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.82 Å. Ta+4.50+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ta–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ta+4.50+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent Ta+4.50+ atoms.
DOI: 10.17188/1738338
title: Materials Data on LuZnCuAs2 by Materials Project

description: LuCuZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Lu3+ is bonded to six As3- atoms to form LuAs6 octahedra that share corners with six equivalent CuAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent LuAs6 octahedra, edges with three equivalent CuAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.81 Å) and three longer (2.94 Å) Lu–As bond lengths. Cu1+ is bonded to four As3- atoms to form CuAs4 tetrahedra that share corners with six equivalent LuAs6 octahedra, corners with six equivalent CuAs4 tetrahedra, edges with three equivalent LuAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are three shorter (2.49 Å) and one longer (2.60 Å) Cu–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent LuAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent LuAs6 octahedra, and edges with three equivalent CuAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. There are one shorter (2.51 Å) and three longer (2.52 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Lu3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted AsLu3Zn3Cu pentagonal bipyramids that share corners with three equivalent AsLu3ZnCu3 pentagonal bipyramids and edges with twelve AsLu3Zn3Cu pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Lu3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsLu3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1738339
title: Materials Data on NiH14C10(N4O)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: 10.17188/1738340
title: Materials Data on TaNiP2 by Materials Project

description: TaNiP2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to seven P3- atoms to form distorted TaP7 pentagonal bipyramids that share corners with four equivalent TaP7 pentagonal bipyramids, corners with ten equivalent NiP5 trigonal bipyramids, edges with four equivalent TaP7 pentagonal bipyramids, edges with two equivalent NiP5 trigonal bipyramids, faces with two equivalent TaP7 pentagonal bipyramids, and a faceface with one NiP5 trigonal bipyramid. There are a spread of Ta–P bond distances ranging from 2.52–2.68 Å. Ni1+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with ten equivalent TaP7 pentagonal bipyramids, edges with two equivalent TaP7 pentagonal bipyramids, edges with four equivalent NiP5 trigonal bipyramids, and a faceface with one TaP7 pentagonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four equivalent Ta5+ and two equivalent Ni1+ atoms to form a mixture of distorted corner, edge, and face-sharing PTa4Ni2 pentagonal pyramids. In the second P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Ta5+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1738341
title: Materials Data on NaC2S2N(O2F3)2 by Materials Project

description: NaN(CF3SO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight ammonia molecules; sixteen fluoroform molecules; and two NaS2O4 sheets oriented in the (0, 0, 1) direction. In each NaS2O4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.92 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S2+ atom.
DOI: 10.17188/1738342
title: Materials Data on CaRuN2 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: 10.17188/1738343
title: Materials Data on CuH20C6(NCl2)2 by Materials Project

description: (C3H7NH3)2CuCl4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four CuCl4 clusters. In each CuCl4 cluster, Cu2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are three shorter (2.27 Å) and one longer (2.28 Å) Cu–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1738344
title: Materials Data on Co6OF11 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