cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750700
title: Materials Data on Zr24P8H by Materials Project

description: Zr24P8H crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two P atoms. There are one shorter (2.74 Å) and one longer (2.79 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two P and one H atom. There are one shorter (2.72 Å) and one longer (2.79 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two P and one H atom. There are one shorter (2.74 Å) and one longer (2.77 Å) Zr–P bond lengths. The Zr–H bond length is 2.05 Å. In the fifth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the sixth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the seventh Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the eighth Zr site, Zr is bonded in a distorted see-saw-like geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.85 Å. In the ninth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.88 Å. In the tenth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.69–2.88 Å. In the eleventh Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. In the twelfth Zr site, Zr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Zr–P bond distances ranging from 2.70–2.86 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. H is bonded in a tetrahedral geometry to four Zr atoms.
DOI: 10.17188/1750701
title: Materials Data on CrNiP by Materials Project

description: NiCrP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr2+ is bonded to five P3- atoms to form distorted CrP5 square pyramids that share corners with ten equivalent CrP5 square pyramids, corners with six equivalent NiP4 tetrahedra, edges with six equivalent CrP5 square pyramids, and edges with six equivalent NiP4 tetrahedra. There are one shorter (2.36 Å) and four longer (2.50 Å) Cr–P bond lengths. Ni1+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six equivalent CrP5 square pyramids, corners with ten equivalent NiP4 tetrahedra, edges with six equivalent CrP5 square pyramids, and edges with two equivalent NiP4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.31 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Cr2+ and six equivalent Ni1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Cr2+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1750702
title: Materials Data on Mg6CdB by Materials Project

description: Mg6CdB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Cd2B2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.11 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Cd bond lengths. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Cd, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.21 Å. Both Mg–Cd bond lengths are 3.05 Å. Both Mg–B bond lengths are 3.00 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with ten MgMg10Cd2 cuboctahedra, edges with ten MgMg8Cd2B2 cuboctahedra, and faces with eight MgMg8Cd2B2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Cd bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent B atoms to form distorted MgMg10B2 cuboctahedra that share corners with ten MgMg10Cd2 cuboctahedra, edges with ten MgMg8Cd2B2 cuboctahedra, and faces with eight MgMg8Cd2B2 cuboctahedra. Both Mg–B bond lengths are 2.97 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Cd2B2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.11 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Cd bond lengths. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–B bond lengths. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1750703
title: Materials Data on CoO2 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: 10.17188/1750704
title: Materials Data on NbRu3 by Materials Project

description: Ru3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ru atoms to form NbNb6Ru6 cuboctahedra that share corners with six equivalent NbNb6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve equivalent RuNb3Ru9 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Nb–Nb bond lengths are 2.78 Å. All Nb–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent NbNb6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent NbNb6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Nb and nine Ru atoms to form distorted RuNb3Ru9 cuboctahedra that share corners with eighteen equivalent RuNb3Ru9 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.
DOI: 10.17188/1750705
title: Materials Data on MoPdRuRh by Materials Project

description: MoRuRhPd is beta-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo, three equivalent Ru, and three equivalent Rh atoms to form MoMo6Ru3Rh3 cuboctahedra that share corners with six equivalent MoMo6Ru3Rh3 cuboctahedra, corners with twelve equivalent PdPd6Ru3Rh3 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, faces with two equivalent PdPd6Ru3Rh3 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent RhMo3Pd3Rh6 cuboctahedra. All Mo–Mo bond lengths are 2.78 Å. All Mo–Ru bond lengths are 2.67 Å. All Mo–Rh bond lengths are 2.69 Å. Ru is bonded to three equivalent Mo, six equivalent Ru, and three equivalent Pd atoms to form RuMo3Pd3Ru6 cuboctahedra that share corners with six equivalent RuMo3Pd3Ru6 cuboctahedra, corners with twelve equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RhMo3Pd3Rh6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. All Ru–Pd bond lengths are 2.79 Å. Rh is bonded to three equivalent Mo, six equivalent Rh, and three equivalent Pd atoms to form RhMo3Pd3Rh6 cuboctahedra that share corners with six equivalent RhMo3Pd3Rh6 cuboctahedra, corners with twelve equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Rh–Rh bond lengths are 2.78 Å. All Rh–Pd bond lengths are 2.83 Å. Pd is bonded to three equivalent Ru, three equivalent Rh, and six equivalent Pd atoms to form PdPd6Ru3Rh3 cuboctahedra that share corners with six equivalent PdPd6Ru3Rh3 cuboctahedra, corners with twelve equivalent MoMo6Ru3Rh3 cuboctahedra, edges with six equivalent RuMo3Pd3Ru6 cuboctahedra, edges with six equivalent RhMo3Pd3Rh6 cuboctahedra, edges with six equivalent PdPd6Ru3Rh3 cuboctahedra, faces with two equivalent MoMo6Ru3Rh3 cuboctahedra, faces with six equivalent RuMo3Pd3Ru6 cuboctahedra, faces with six equivalent RhMo3Pd3Rh6 cuboctahedra, and faces with six equivalent PdPd6Ru3Rh3 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å.
DOI: 10.17188/1750706
title: Materials Data on Zn2CrWO6 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: 10.17188/1750707
title: Materials Data on NaAg(SO2)2 by Materials Project

description: NaAgSO4S crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and one NaAgSO4 sheet oriented in the (0, 1, 0) direction. In the NaAgSO4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.08 Å. In the second Ag3+ site, Ag3+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.09 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Ag3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Ag3+ atom.
DOI: 10.17188/1750708
title: Materials Data on LuMgSe3 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: 10.17188/1750709
title: Materials Data on Bi6Mo2O15 by Materials Project

description: Bi6Mo2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.46 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.93 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.87 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.99 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.09 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.88 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.
DOI: 10.17188/1750710
title: Materials Data on Er5P12Ru19 by Materials Project

description: Er5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to ten Ru and six P atoms. There are a spread of Er–Ru bond distances ranging from 3.04–3.34 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.13 Å) and three longer (3.14 Å) Er–Ru bond lengths. All Er–P bond lengths are 2.97 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent P atoms. All Ru–P bond lengths are 2.29 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.83 Å) and four longer (2.88 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.78 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Er, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Er, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.80 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.40 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Er, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Er and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Er and seven Ru atoms.
DOI: 10.17188/1750711
title: Materials Data on Mn4O7F 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: 10.17188/1750712
title: Materials Data on Co2OF3 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: 10.17188/1750713
title: Materials Data on Cr2CuO7 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: 10.17188/1750715
title: Materials Data on K2CuAsF6 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: 10.17188/1750716
title: Materials Data on Pt(NCl)2 by Materials Project

description: Pt(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Pt(NCl)2 ribbons oriented in the (0, 1, 0) direction. Pt2+ is bonded in a distorted square co-planar geometry to two equivalent N and two equivalent Cl1- atoms. Both Pt–N bond lengths are 1.88 Å. Both Pt–Cl bond lengths are 2.43 Å. N is bonded in a 2-coordinate geometry to one Pt2+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to one Pt2+ and one N atom.
DOI: 10.17188/1750717
title: Materials Data on Sr4Rh by Materials Project

description: Sr4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sr4Rh clusters. Sr is bonded in a single-bond geometry to one Rh atom. The Sr–Rh bond length is 2.75 Å. Rh is bonded in a tetrahedral geometry to four equivalent Sr atoms.
DOI: 10.17188/1750718
title: Materials Data on Os2(CN2)3 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: 10.17188/1750719
title: Materials Data on Nb3S4 by Materials Project

description: Nb3S4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb3S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NbS6 octahedra. All Nb–S bond lengths are 2.55 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Nb+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNb6 pentagonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+2.67+ atoms.
DOI: 10.17188/1750720
title: Materials Data on LiFe2O2F3 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: 10.17188/1750721
title: Materials Data on Mg2V2(SiO4)3 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