cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269630
title: Materials Data on NpAgSeO5 by Materials Project

description: NpAgSeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Np5+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Np–O bond distances ranging from 1.88–2.53 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.33–2.84 Å. Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Np5+, one Ag1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Np5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Np5+ and three equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one Se4+ atom.
DOI: 10.17188/1269631
title: Materials Data on RbNa3SnO4 by Materials Project

description: RbNa3SnO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.51 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.04 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent SnO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one SnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.24–2.53 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Sn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four Na1+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, three Na1+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, three Na1+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, three Na1+, and one Sn4+ atom.
DOI: 10.17188/1269632
title: Materials Data on BaB4O7 by Materials Project

description: BaB4O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1269633
title: Materials Data on Nd3CuSiS7 by Materials Project

description: Nd3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.13 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.26 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom.
DOI: 10.17188/1269634
title: Materials Data on Na2S by Materials Project

description: Na2S is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent S2- atoms to form NaS4 tetrahedra that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with two equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.75–2.84 Å. In the second Na1+ site, Na1+ is bonded to five equivalent S2- atoms to form distorted NaS5 square pyramids that share corners with eight equivalent NaS5 square pyramids, corners with eight equivalent NaS4 tetrahedra, edges with six equivalent NaS5 square pyramids, and edges with six equivalent NaS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.90–3.26 Å. S2- is bonded in a 9-coordinate geometry to nine Na1+ atoms.
DOI: 10.17188/1269635
title: Materials Data on CsSmGeS4 by Materials Project

description: CsSmGeS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.94 Å. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two equivalent SmS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent SmS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.86–3.02 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and edges with three equivalent SmS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded to three equivalent Cs1+, one Sm3+, and one Ge4+ atom to form distorted corner-sharing SCs3SmGe trigonal bipyramids.
DOI: 10.17188/1269636
title: Materials Data on CuSiO3 by Materials Project

description: CuSiO3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CuSiO3 clusters. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.45 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.12–1.93 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.55 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.61 Å) and one longer (1.80 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (0.95 Å) and one longer (1.69 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.80 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one O2- atom.
DOI: 10.17188/1269637
title: Materials Data on LaGaO3 by Materials Project

description: LaGaO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.82 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1269638
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269639
title: Materials Data on Er2B2Cl2O5 by Materials Project

description: Er2B2O5Cl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- and two equivalent Cl1- atoms to form ErCl2O5 pentagonal bipyramids that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Er–O bond distances ranging from 2.24–2.52 Å. Both Er–Cl bond lengths are 2.66 Å. In the second Er3+ site, Er3+ is bonded to four O2- and two equivalent Cl1- atoms to form ErCl2O4 octahedra that share corners with two equivalent ErCl2O4 octahedra, corners with two equivalent ErCl2O5 pentagonal bipyramids, and an edgeedge with one ErCl2O4 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Er–O bond distances ranging from 2.17–2.27 Å. Both Er–Cl bond lengths are 2.65 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1269640
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å.
DOI: 10.17188/1269641
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.5517/ccdc.csd.cc24vy32
title: CCDC 1992094: Experimental Crystal Structure Determination

description: Related Article: Sheng Zhang, Nan Shen, Jiangwei Zhang, Fang Xu, Jin Zhang, Jiamin Tang, Dengwei Hu, Bing Yin, Sanping Chen|2021|Dalton Trans.|50|624|doi:10.1039/D0DT03477K
DOI: 10.17188/1269642
title: Materials Data on Nd2O3 by Materials Project

description: Nd2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.77 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.83 Å. In the third Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nd–O bond distances ranging from 2.31–2.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with two equivalent ONd6 octahedra, corners with two equivalent ONd5 square pyramids, corners with four ONd4 tetrahedra, corners with six equivalent ONd4 trigonal pyramids, an edgeedge with one ONd6 octahedra, edges with two equivalent ONd5 square pyramids, and an edgeedge with one ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. In the second O2- site, O2- is bonded to four Nd3+ atoms to form distorted ONd4 trigonal pyramids that share a cornercorner with one ONd6 octahedra, corners with two equivalent ONd5 square pyramids, corners with nine ONd4 tetrahedra, corners with two equivalent ONd4 trigonal pyramids, edges with three equivalent ONd5 square pyramids, and edges with two equivalent ONd4 trigonal pyramids. The corner-sharing octahedral tilt angles are 35°. In the third O2- site, O2- is bonded to five Nd3+ atoms to form distorted ONd5 square pyramids that share corners with seven ONd4 tetrahedra, corners with two equivalent ONd4 trigonal pyramids, edges with two equivalent ONd6 octahedra, edges with two equivalent ONd5 square pyramids, edges with three ONd4 tetrahedra, and edges with three equivalent ONd4 trigonal pyramids. In the fourth O2- site, O2- is bonded to six Nd3+ atoms to form ONd6 octahedra that share corners with six ONd4 tetrahedra, corners with two equivalent ONd4 trigonal pyramids, edges with two equivalent ONd6 octahedra, edges with four equivalent ONd5 square pyramids, and edges with six ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share a cornercorner with one ONd6 octahedra, corners with five equivalent ONd5 square pyramids, corners with four ONd4 tetrahedra, corners with three equivalent ONd4 trigonal pyramids, edges with two equivalent ONd6 octahedra, an edgeedge with one ONd5 square pyramid, and edges with two equivalent ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.5517/ccdc.csd.cc25hccf
title: CCDC 2010764: Experimental Crystal Structure Determination

description: Related Article: Fridolin Saal, Fangyuan Zhang, Marco Holzapfel, Matthias Stolte, Evripidis Michail, Michael Moos, Alexander Schmiedel, Ana-Maria Krause, Christoph Lambert, Frank Würthner, Prince Ravat|2020|J.Am.Chem.Soc.|142|21298|doi:10.1021/jacs.0c11053
DOI: 10.5517/ccdc.csd.cc25hcdg
title: CCDC 2010765: Experimental Crystal Structure Determination

description: Related Article: Fridolin Saal, Fangyuan Zhang, Marco Holzapfel, Matthias Stolte, Evripidis Michail, Michael Moos, Alexander Schmiedel, Ana-Maria Krause, Christoph Lambert, Frank Würthner, Prince Ravat|2020|J.Am.Chem.Soc.|142|21298|doi:10.1021/jacs.0c11053