cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287435
title: Materials Data on Na5H7(Se2O9)2 by Materials Project

description: Na5H7(Se2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. In the third 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 2.34–2.83 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom.
DOI: 10.17188/1287450
title: Materials Data on AlP3(HO5)2 by Materials Project

description: AlH2P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.50–1.63 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 0.99 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. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1287451
title: Materials Data on ZrH7CN4F5 by Materials Project

description: ZrF5CN4H7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aminoguanidinium molecules and two ZrF5 ribbons oriented in the (1, 0, 0) direction. In each ZrF5 ribbon, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1287452
title: Materials Data on H14RuS2(N2O3)2 by Materials Project

description: RuH14S2(N2O3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two RuH14S2(N2O3)2 ribbons oriented in the (0, 1, 0) direction. Ru6+ is bonded in an octahedral geometry to four N1- and two equivalent S2- atoms. There are two shorter (2.14 Å) and two longer (2.18 Å) Ru–N bond lengths. Both Ru–S bond lengths are 2.28 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1287453
title: Materials Data on Li2H12C3SN6O7 by Materials Project

description: Li2C3N6H12SO7 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two Li2C3N6H12SO7 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N+1.67- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.67- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1287454
title: Materials Data on CuH20S2(NO7)2 by Materials Project

description: CuH12(SO7)2(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules and two CuH12(SO7)2 clusters. In each CuH12(SO7)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.33 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1287455
title: Materials Data on BaSiP4(HO7)2 by Materials Project

description: BaSiP4(HO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.29 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.76 Å) and four longer (1.80 Å) Si–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Si4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one P5+, and one H1+ atom.
DOI: 10.17188/1287456
title: Materials Data on LiCuH4Cl3O2 by Materials Project

description: LiCuH4O2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiCuH4O2Cl3 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. There are two shorter (2.62 Å) and one longer (3.00 Å) Li–Cl bond lengths. Cu2+ is bonded to one O2- and five Cl1- atoms to form distorted edge-sharing CuCl5O octahedra. The Cu–O bond length is 2.63 Å. There are a spread of Cu–Cl bond distances ranging from 2.26–3.11 Å. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two H1+ atoms to form distorted edge-sharing OLi2H2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Cu2+ atom.
DOI: 10.17188/1287457
title: Materials Data on Nb3Zn3N by Materials Project

description: Nb3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a bent 150 degrees geometry to six Zn and two equivalent N atoms. There are a spread of Nb–Zn bond distances ranging from 2.79–3.09 Å. Both Nb–N bond lengths are 2.18 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Nb and six Zn atoms to form distorted ZnNb6Zn6 cuboctahedra that share corners with nine ZnNb6Zn6 cuboctahedra, corners with three equivalent NNb6 octahedra, faces with thirteen ZnNb6Zn6 cuboctahedra, and faces with three equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.53 Å) and three longer (2.73 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six equivalent Nb and six equivalent Zn atoms to form ZnNb6Zn6 cuboctahedra that share corners with six equivalent ZnNb6Zn6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with fourteen ZnNb6Zn6 cuboctahedra. N is bonded to six equivalent Nb atoms to form NNb6 octahedra that share corners with six equivalent ZnNb6Zn6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent ZnNb6Zn6 cuboctahedra, and faces with six equivalent ZnNb6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 35°.
DOI: 10.17188/1287458
title: Materials Data on Ca3AsN by Materials Project

description: Ca3AsN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to four equivalent As3- and two equivalent N3- atoms. All Ca–As bond lengths are 3.37 Å. Both Ca–N bond lengths are 2.38 Å. As3- is bonded to twelve equivalent Ca2+ atoms to form AsCa12 cuboctahedra that share corners with twelve equivalent AsCa12 cuboctahedra, faces with six equivalent AsCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AsCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1287459
title: Materials Data on KErHSe2O9 by Materials Project

description: KErHSe2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.37 Å. Er is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.24–2.80 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one Er, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Er and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Er, and one Se atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Er and one Se atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Er, and one Se atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one Er, and one H atom.
DOI: 10.17188/1287460
title: Materials Data on ZnH3CNO3 by Materials Project

description: Zn(NH3)(CO3) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted tetrahedral geometry to one N3- and three O2- atoms. The Zn–N bond length is 2.02 Å. There is two shorter (1.97 Å) and one longer (2.02 Å) Zn–O bond length. 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. N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom.