cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728122
title: Materials Data on Ca4Mn3CrO12 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: 10.17188/1728123
title: Materials Data on CdHg4Se5 by Materials Project

description: Hg4CdSe5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Hg2+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Hg2 tetrahedra.
DOI: 10.17188/1728124
title: Materials Data on Ta6TiTl2O18 by Materials Project

description: TiTa6Tl2O18 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of Ta–O bond distances ranging from 1.86–2.13 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of Ta–O bond distances ranging from 1.86–2.14 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of Ta–O bond distances ranging from 1.86–2.13 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ and one Tl1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ and one Tl1+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Ta5+ atom.
DOI: 10.17188/1728125
title: Materials Data on VP2O7 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: 10.17188/1728126
title: Materials Data on MgP3NO9 by Materials Project

description: (Mg(PO3)3)2N2 crystallizes in the trigonal R32 space group. The structure is three-dimensional and consists of three ammonia molecules and one Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1728127
title: Materials Data on NdFe10Mo2N by Materials Project

description: NdFe10Mo2N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a linear geometry to two equivalent Mo, ten Fe, and two equivalent N atoms. Both Nd–Mo bond lengths are 3.12 Å. There are two shorter (3.13 Å) and eight longer (3.30 Å) Nd–Fe bond lengths. Both Nd–N bond lengths are 2.43 Å. Mo is bonded in a 10-coordinate geometry to one Nd, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.42 Å. There are a spread of Mo–Fe bond distances ranging from 2.66–2.97 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.49 Å) and two longer (2.71 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, six Fe, and one N atom. There are four shorter (2.50 Å) and two longer (2.69 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded to two equivalent Nd, two equivalent Mo, and eight Fe atoms to form distorted FeNd2Fe8Mo2 cuboctahedra that share corners with ten equivalent FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2Fe8Mo2 cuboctahedra, faces with six equivalent FeNd2Fe8Mo2 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.43 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.42 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight equivalent FeNd2Fe8Mo2 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight equivalent FeNd2Fe8Mo2 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1728129
title: Materials Data on SrZnO5 by Materials Project

description: SrZnO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.18 Å. Zn is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.77–2.64 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Zn, and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Zn, and one O atom. The O–O bond length is 1.52 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one Zn atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Sr, one Zn, and one O atom.
DOI: 10.17188/1728130
title: Materials Data on Cd by Materials Project

description: Cd is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Cd atoms to form a mixture of corner, edge, and face-sharing CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1728131
title: Materials Data on HfTiB4 by Materials Project

description: HfTiB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf4+ is bonded to twelve equivalent B+1.50- atoms to form HfB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent HfB12 cuboctahedra. All Hf–B bond lengths are 2.51 Å. Ti2+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent HfB12 cuboctahedra, faces with two equivalent HfB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.39 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Hf4+, three equivalent Ti2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.79 Å.
DOI: 10.17188/1728132
title: Materials Data on Na9Fe(MoO4)6 by Materials Project

description: Na9Fe(MoO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.04 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 2.36–2.83 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom.
DOI: 10.17188/1728133
title: Materials Data on KCr(CO2)4 by Materials Project

description: KCr(CO2)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one KCr(CO2)4 ribbon oriented in the (2, 0, -1) direction. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) K–O bond lengths. Cr3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C3+ atom.
DOI: 10.17188/1728134
title: Materials Data on Pr3(AgGe)4 by Materials Project

description: Pr3Ag4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Ag and six Ge atoms. There are four shorter (3.21 Å) and two longer (3.35 Å) Pr–Ag bond lengths. There are four shorter (3.22 Å) and two longer (3.23 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded to eight equivalent Ag and six Ge atoms to form distorted face-sharing PrAg8Ge6 octahedra. All Pr–Ag bond lengths are 3.65 Å. There are four shorter (3.22 Å) and two longer (3.23 Å) Pr–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to five Pr, one Ag, and four Ge atoms. The Ag–Ag bond length is 2.82 Å. There are a spread of Ag–Ge bond distances ranging from 2.67–2.80 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Pr and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr, two equivalent Ag, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1728135
title: Materials Data on C3NClO by Materials Project

description: C3NOCl is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C3NOCl clusters. there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. N3- is bonded in a 4-coordinate geometry to two equivalent C2+, one O2-, and one Cl1- atom. The N–O bond length is 3.17 Å. The N–Cl bond length is 1.94 Å. O2- is bonded in a single-bond geometry to one C2+ and one N3- atom. Cl1- is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1728136
title: Materials Data on LiCoPO4 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: 10.17188/1728138
title: Materials Data on ThZnAu2 by Materials Project

description: ThAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Th–Au bond lengths are 3.05 Å. Au is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Zn atoms. All Au–Zn bond lengths are 3.05 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1728139
title: Materials Data on Yb3NdS6 by Materials Project

description: Yb3NdS6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with four equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–77°. There are a spread of Yb–S bond distances ranging from 2.70–2.92 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 pentagonal pyramids, corners with three equivalent YbS5 square pyramids, and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.66–3.09 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Yb–S bond distances ranging from 2.59–2.97 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 tetrahedra that share corners with five SYb4 tetrahedra, corners with four equivalent SYb2Nd3 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SYb2Nd3 trigonal bipyramid. In the second S2- site, S2- is bonded to three Yb3+ and one Nd3+ atom to form distorted SYb3Nd tetrahedra that share corners with five SYb4 tetrahedra, a cornercorner with one SYb2Nd3 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SYb2Nd3 trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing SYb4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Nd3+, and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent Nd3+, and one S2- atom. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Nd3+ atoms to form distorted SYb2Nd3 trigonal bipyramids that share corners with five SYb4 tetrahedra, edges with three SYb4 tetrahedra, and edges with four equivalent SYb2Nd3 trigonal bipyramids.
DOI: 10.17188/1728140
title: Materials Data on LuI3O10 by Materials Project

description: LuO10I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.80 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Lu and one I atom. The O–I bond length is 2.00 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.28 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Lu and one O atom. The O–O bond length is 1.26 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.90 Å. In the eighth O site, O is bonded in a water-like geometry to one O and one I atom. The O–I bond length is 2.47 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Lu and one I atom. The O–I bond length is 1.99 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Lu and one I atom. The O–I bond length is 1.83 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1728141
title: Materials Data on Ba6(NiO3)5 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: 10.17188/1728143
title: Materials Data on TlFeCuSe2 by Materials Project

description: FeCuTlSe2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Fe2+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and edges with four equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.41 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four equivalent FeSe4 tetrahedra. All Cu–Se bond lengths are 2.41 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.44 Å. Se2- is bonded in a 4-coordinate geometry to two equivalent Fe2+, two equivalent Cu1+, and four equivalent Tl1+ atoms.