cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301343
title: Materials Data on NiH8(CO5)2 by Materials Project

description: NiH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ni4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms.
DOI: 10.17188/1301345
title: Materials Data on Ho2(WO4)3 by Materials Project

description: Ho2W3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.23–2.27 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.22–2.28 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–35°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–35°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one W6+ atom.
DOI: 10.17188/1301347
title: Materials Data on Li2Ni2BiO6 by Materials Project

description: Li2Ni2BiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent NiO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 21–70°. All Li–O bond lengths are 2.05 Å. Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO4 trigonal pyramids, edges with three equivalent NiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are four shorter (2.00 Å) and two longer (2.17 Å) Ni–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with eight equivalent LiO4 trigonal pyramids and edges with six equivalent NiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+3.50+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ni+3.50+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLi2Ni2Bi trigonal bipyramids.
DOI: 10.17188/1301348
title: Materials Data on CoNCl4O3 by Materials Project

description: CoCl4NO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CoCl4 clusters. In each CoCl4 cluster, Co is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Co–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Co atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1301349
title: Materials Data on Li4CrO5 by Materials Project

description: Li4CrO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.52 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Cr6+ and eight O2- atoms. Both Li–Cr bond lengths are 2.14 Å. There are a spread of Li–O bond distances ranging from 2.13–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. Cr6+ is bonded in a 1-coordinate geometry to one Li1+ and three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ atoms.
DOI: 10.17188/1301350
title: Materials Data on Rb6Co2O7 by Materials Project

description: Rb6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.04 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Co4+ atom.
DOI: 10.17188/1301353
title: Materials Data on Na2FeSiCO7 (SG:11) 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: 10.17188/1301354
title: Materials Data on Li3Ni3SbO8 (SG:166) 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: 10.17188/1301356
title: Materials Data on La2WO6 by Materials Project

description: La2WO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.72 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.59 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.67 Å. W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OLa3W tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one W6+ atom. In the third O2- site, O2- is bonded to three La3+ and one W6+ atom to form distorted corner-sharing OLa3W tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one W6+ atom.
DOI: 10.17188/1301357
title: Materials Data on Mn5Nb(PO4)6 (SG:146) 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: 10.17188/1301359
title: Materials Data on Sr3W2O9 by Materials Project

description: Sr3W2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four WO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.62 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four WO4 tetrahedra, and edges with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Sr–O bond distances ranging from 2.37–2.65 Å. In the third Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with four WO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, and edges with two equivalent SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.63 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent SrO6 octahedra and corners with four SrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.80 Å) and two longer (1.83 Å) W–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ atoms to form corner-sharing OSr4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Sr2+ and one W6+ atom.
DOI: 10.17188/1301360
title: Materials Data on Ca3W2O9 by Materials Project

description: Ca3W2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four WO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–O bond distances ranging from 2.20–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four WO4 tetrahedra and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.17–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five WO4 tetrahedra, edges with two equivalent CaO6 octahedra, and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.24–2.79 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with five CaO6 octahedra and corners with two equivalent CaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CaO6 octahedra and corners with two equivalent CaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded to four Ca2+ atoms to form corner-sharing OCa4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ca2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one W6+ atom.
DOI: 10.17188/1301361
title: Materials Data on Ti5V(PO4)6 by Materials Project

description: Ti5V(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one TiO6 octahedra, and a faceface with one VO6 octahedra. All Ti–O bond lengths are 2.14 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There is three shorter (1.95 Å) and three longer (2.04 Å) Ti–O bond length. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and faces with two TiO6 octahedra. There are three shorter (2.15 Å) and three longer (2.17 Å) Ti–O bond lengths. In the fourth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.93 Å) and three longer (2.09 Å) Ti–O bond lengths. In the fifth Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (1.95 Å) and three longer (2.08 Å) Ti–O bond lengths. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.00 Å) and three longer (2.11 Å) V–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.20+, one V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.20+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.20+ and one P5+ atom.
DOI: 10.17188/1301362
title: Materials Data on Fe5Sn(PO4)6 (SG:146) 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: 10.17188/1301363
title: Materials Data on Li2Cr2O7 by Materials Project

description: Li2Cr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.74 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Cr6+ atom.
DOI: 10.17188/1301364
title: Materials Data on Sr4Li4Nb5FeO20 (SG:12) 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