cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271507
title: Materials Data on Tb3CuSiS7 by Materials Project

description: Tb3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 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 distorted tetrahedral geometry to three equivalent Tb3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Tb3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Tb3+ and one Cu1+ atom.
DOI: 10.5281/zenodo.4458621
title: CHAMADA DE ARTIGOS PARA A EDIÇÃO ESPECIAL DA REVISTA JURÍDICA DO UNICURITIBA

description: <strong>CHAMADA ESPECIAL Nº. 2 / 2021</strong> <strong>CHAMADA DE ARTIGOS PARA A EDIÇÃO ESPECIAL DA REVISTA JURÍDICA DO UNICURITIBA</strong> <strong>TEMA: AS CONSEQUÊNCIAS JURÍDICAS DA COVID 19</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 JURÍDICA UNICURITIBA, QUALIS A1 (DIREITO), indexada na base SCOPUS ELSEVIER.
DOI: 10.17188/1271508
title: Materials Data on Ba2CuTeO6 by Materials Project

description: Ba2CuTeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.34–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.37–3.12 Å. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.48 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.55–2.50 Å. In the second Te6+ site, Te6+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.60–2.42 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Cu2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Cu2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Cu2+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Te6+ atom.
DOI: 10.5281/zenodo.4458609
title: CHAMADA DE ARTIGOS PARA A EDIÇÃO ESPECIAL DA REVISTA JURÍDICA DO UNICURITIBA

description: <strong>CHAMADA ESPECIAL Nº. 2 / 2021</strong> <strong>CHAMADA DE ARTIGOS PARA A EDIÇÃO ESPECIAL DA REVISTA JURÍDICA DO UNICURITIBA</strong> <strong>TEMA: AS CONSEQUÊNCIAS JURÍDICAS DA COVID 19</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 JURÍDICA UNICURITIBA, QUALIS A1 (DIREITO), indexada na base SCOPUS ELSEVIER.
DOI: 10.17188/1271509
title: Materials Data on Rb2Sb2OF10 by Materials Project

description: Rb2Sb2OF10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Rb–O bond length is 3.41 Å. There are a spread of Rb–F bond distances ranging from 2.91–3.38 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.89–3.25 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one O2- and five F1- atoms to form corner-sharing SbOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The Sb–O bond length is 1.95 Å. There is two shorter (1.93 Å) and three longer (1.94 Å) Sb–F bond length. In the second Sb5+ site, Sb5+ is bonded to one O2- and five F1- atoms to form corner-sharing SbOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The Sb–O bond length is 1.96 Å. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to three Rb1+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Rb1+ and one Sb5+ atom.
DOI: 10.17188/1271510
title: Materials Data on NaTiP2O7 by Materials Project

description: NaTiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.98 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.13 Å. 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 three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–44°. 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 three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ti3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1271511
title: Materials Data on CaH2(CO2)2 by Materials Project

description: CaH2(CO2)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom.
DOI: 10.17188/1271512
title: Materials Data on Sm2EuBeO5 by Materials Project

description: BeEuSm2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.71 Å. Eu2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.57–2.80 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.92 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.86 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Be2+, two equivalent Eu2+, and three Sm3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Eu2+ and four Sm3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+, three equivalent Eu2+, and two equivalent Sm3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and five Sm3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+, two equivalent Eu2+, and three Sm3+ atoms.
DOI: 10.17188/1271513
title: Materials Data on Gd3Si2Cl5O6 by Materials Project

description: Gd3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to two O2- and five Cl1- atoms to form distorted GdCl5O2 pentagonal bipyramids that share corners with four equivalent GdCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one GdCl2O6 hexagonal bipyramid, and edges with two equivalent GdCl5O2 pentagonal bipyramids. Both Gd–O bond lengths are 2.27 Å. There are two shorter (2.70 Å) and three longer (2.89 Å) Gd–Cl bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted GdCl2O6 hexagonal bipyramids that share corners with four equivalent GdCl2O6 hexagonal bipyramids, edges with two equivalent GdCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.39 Å) and two longer (2.90 Å) Gd–O bond lengths. Both Gd–Cl bond lengths are 2.73 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent GdCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Gd3+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms.
DOI: 10.17188/1271514
title: Materials Data on K4Ru2Cl10O by Materials Project

description: K4Ru2OCl10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.25 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent RuCl5O octahedra. There are eight shorter (3.51 Å) and four longer (3.66 Å) K–Cl bond lengths. Ru4+ is bonded to one O2- and five Cl1- atoms to form RuCl5O octahedra that share a cornercorner with one RuCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.81 Å. There are one shorter (2.34 Å) and four longer (2.40 Å) Ru–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ru4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ru4+ atom.
DOI: 10.17188/1271515
title: Materials Data on Co(RhO2)2 (SG:227) 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: 10.17188/1271516
title: Materials Data on TiSCl6O by Materials Project

description: TiSOCl6 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing TiCl5O octahedra. The Ti–O bond length is 2.34 Å. There are a spread of Ti–Cl bond distances ranging from 2.21–2.49 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) S–Cl bond lengths. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1271517
title: Materials Data on RbLi2Be2F7 by Materials Project

description: RbLi2Be2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.96–3.48 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.91 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF4 tetrahedra and corners with four equivalent BeF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.91 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.61 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share a cornercorner with one BeF4 tetrahedra and corners with four equivalent LiF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.54–1.61 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Rb1+, two equivalent Li1+, and one Be2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Li1+, and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Li1+, and one Be2+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Li1+, and one Be2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Be2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Li1+, and one Be2+ atom.
DOI: 10.17188/1271518
title: Materials Data on Ba3ScCO3F7 by Materials Project

description: Ba3ScCO3F7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Ba–O bond length is 2.75 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.06 Å. Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to two equivalent O2- and five F1- atoms. Both Sc–O bond lengths are 2.24 Å. There are four shorter (2.09 Å) and one longer (2.10 Å) Sc–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Sc3+ and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Sc3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Sc3+ atom.
DOI: 10.17188/1271519
title: Materials Data on Be(PO3)2 by Materials Project

description: Be(PO3)2 is Low Tridymite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.64 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 BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.61 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Be2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom.
DOI: 10.17188/1271520
title: Materials Data on La3Si2S8Br by Materials Project

description: La3Si2S8Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 2.96–3.14 Å. The La–Br bond length is 3.40 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Br1- atom. There are a spread of La–S bond distances ranging from 2.93–3.35 Å. The La–Br bond length is 3.14 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. Br1- is bonded in a 1-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1271521
title: Materials Data on Na3Fe2(MoO4)3 (SG:15) 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: 10.17188/1271522
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. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees 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 bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.