cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271665
title: Materials Data on NaNdH2S2O9 by Materials Project

description: NaNdH2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.92 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.55 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Nd3+, and one S6+ atom.
DOI: 10.17188/1271667
title: Materials Data on Te7(OF5)6 by Materials Project

description: Te7(OF5)6 is Copper structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three Te7(OF5)6 clusters. there are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. In the second Te6+ site, Te6+ is bonded to six equivalent O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.
DOI: 10.17188/1271668
title: Materials Data on Ba2CuSi2O7 by Materials Project

description: Ba2CuSi2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.06 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CuO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom.
DOI: 10.17188/1271669
title: Materials Data on Zn2In2S5 by Materials Project

description: Zn2In2S5 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Zn2In2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.25 Å) and three longer (2.42 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.35 Å) and one longer (2.53 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six equivalent InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing SZn3In tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms. In the fifth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.
DOI: 10.17188/1271670
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Cmcm 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 is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.61 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent 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 linear 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 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1271671
title: Materials Data on KU2(PO4)3 by Materials Project

description: KU2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.91 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.27 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one P5+ atom.
DOI: 10.17188/1271672
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is High (Orthorhombic) Tridymite-derived structured and crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.76 Å) Al–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 four AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom.
DOI: 10.34740/kaggle/ds/736988
title: RETWEET
DOI: 10.5281/zenodo.4479895
title: CHAMADA DE ARTIGOS PARA A EDIÇÃO ESPECIAL DA REVISTA RELAÇÕES INTERNACIONAIS NO MUNDO ATUAL (UNICURITIBA)

description: <strong>TEMA: IMPACTOS GLOBAIS DA COVID 19</strong> <strong>Critérios para a elaboração e submissão de artigos bilingues inéditos para serem publicados em Edição Especial do Programa de Mestrado e Doutorado do Centro Universitário Curitiba, na REVISTA RELAÇÕES INTERNACIONAIS NO MUNDO ATUAL, <strong>[1]</strong>QUALIS </strong><strong>B2 (PREVISTO), aprovada para ser indexada -, <strong>[2]</strong>SCOPUS ELSEVIER.</strong> &gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt; [1] Lista divulgada em 2019 (Qualis-periódicos). [2] <strong>Fontes de Indexação</strong>: &lt; http://revista.unicuritiba.edu.br/index.php/RIMA/pages/view/indexing &gt;
description: SITE: http://revista.unicuritiba.edu.br/index.php/RIMA/index
DOI: 10.17188/1271673
title: Materials Data on Sr5B3O9F by Materials Project

description: Sr5B3O9F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. The Sr–F bond length is 2.41 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. The Sr–F bond length is 2.43 Å. In the third 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 2.49–3.09 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 (1.39 Å) and one longer (1.40 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 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. F1- is bonded in a trigonal non-coplanar geometry to three Sr2+ atoms.
DOI: 10.5281/zenodo.4470014
title: CHAMADA DE ARTIGOS PARA A EDIÇÃO ESPECIAL DA REVISTA RELAÇÕES INTERNACIONAIS NO MUNDO ATUAL (UNICURITIBA)

description: <strong>TEMA: IMPACTOS GLOBAIS DA COVID 19</strong> <strong>Critérios para a elaboração e submissão de artigos bilingues inéditos para serem publicados em Edição Especial do Programa de Mestrado e Doutorado do Centro Universitário Curitiba, na REVISTA RELAÇÕES INTERNACIONAIS NO MUNDO ATUAL, <strong>[1]</strong>QUALIS </strong><strong>B2 (PREVISTO), aprovada para ser indexada -, <strong>[2]</strong>SCOPUS ELSEVIER.</strong> &gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt;&gt; [1] Lista divulgada em 2019 (Qualis-periódicos). [2] <strong>Fontes de Indexação</strong>: &lt; http://revista.unicuritiba.edu.br/index.php/RIMA/pages/view/indexing &gt;
description: SITE: http://revista.unicuritiba.edu.br/index.php/RIMA/index
DOI: 10.17188/1271674
title: Materials Data on Ca2SiO4 by Materials Project

description: Ca2SiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.51 Å. In the third 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 2.25–2.90 Å. In the fourth 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 2.35–2.87 Å. In the fifth 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 2.34–2.67 Å. In the sixth 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 2.37–2.68 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom.
DOI: 10.17188/1271675
title: Materials Data on Na5Lu(WO4)4 (SG:88) 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: 10.17188/1271676
title: Materials Data on La6B(NO2)3 by Materials Project

description: La6B(NO2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to four equivalent N3- and four O2- atoms. All La–N bond lengths are 2.74 Å. There are two shorter (2.38 Å) and two longer (3.00 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the third La3+ site, La3+ is bonded to one N3- and five O2- atoms to form LaNO5 octahedra that share corners with three equivalent LaNO5 octahedra, corners with two equivalent LaNO6 pentagonal bipyramids, and edges with three equivalent LaNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. The La–N bond length is 2.44 Å. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourth La3+ site, La3+ is bonded to one N3- and six O2- atoms to form distorted LaNO6 pentagonal bipyramids that share corners with four equivalent LaNO5 octahedra and edges with two equivalent LaNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. The La–N bond length is 2.54 Å. There are two shorter (2.47 Å) and four longer (2.57 Å) La–O bond lengths. B3+ is bonded in a trigonal planar geometry to three N3- atoms. All B–N bond lengths are 1.48 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 trigonal pyramids that share corners with two equivalent OLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with three equivalent OLa4 trigonal pyramids, and an edgeedge with one OLa6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, corners with four equivalent OLa4 trigonal pyramids, and edges with four equivalent OLa6 octahedra. In the fourth O2- site, O2- is bonded to six La3+ atoms to form OLa6 octahedra that share corners with two equivalent OLa6 octahedra, corners with four equivalent OLa4 trigonal pyramids, edges with two equivalent OLa6 octahedra, edges with four equivalent OLa4 tetrahedra, and edges with two equivalent OLa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1271677
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Keatite-like structured and crystallizes in the orthorhombic Cmcm 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 is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear 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.
DOI: 10.17188/1271678
title: Materials Data on MgH8C4(N3O2)2 by Materials Project

description: MgC4H8(N3O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC4H8(N3O2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.14 Å. There are two shorter (2.07 Å) and two longer (2.18 Å) Mg–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. 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 1.00 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. 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 distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.