cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743872
title: Materials Data on Co3P2O9 by Materials Project

description: Co3P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.22 Å. In the second Co+2.67+ site, Co+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.39 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra and an edgeedge with one CoO5 trigonal bipyramid. There are a spread of Co–O bond distances ranging from 1.97–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.54 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 four equivalent CoO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.67+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Co+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+ and one P5+ atom.
DOI: 10.17188/1743873
title: Materials Data on ErOF by Materials Project

description: ErOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Er–O bond lengths are 2.26 Å. There are three shorter (2.43 Å) and one longer (2.46 Å) Er–F bond lengths. O2- is bonded to four equivalent Er3+ atoms to form distorted OEr4 tetrahedra that share corners with six equivalent OEr4 tetrahedra, corners with ten equivalent FEr4 tetrahedra, edges with three equivalent OEr4 tetrahedra, and edges with three equivalent FEr4 tetrahedra. F1- is bonded to four equivalent Er3+ atoms to form distorted FEr4 tetrahedra that share corners with six equivalent FEr4 tetrahedra, corners with ten equivalent OEr4 tetrahedra, edges with three equivalent OEr4 tetrahedra, and edges with three equivalent FEr4 tetrahedra.
DOI: 10.17188/1743874
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to five Si atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.83–3.04 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.90 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.02 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.23 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.20 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.89 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.11 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.89 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.55 Å) and one longer (2.91 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.59 Å) and one longer (2.88 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms.
DOI: 10.17188/1743875
title: Materials Data on RbMg6W by Materials Project

description: RbMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8W2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent W atoms to form distorted MgRb2Mg8W2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8W2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.27 Å. There are one shorter (3.36 Å) and one longer (3.38 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8W2 cuboctahedra.
DOI: 10.17188/1743876
title: Materials Data on ZrH24C8(NF3)2 by Materials Project

description: ZrF6(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six tetramethylammonium molecules and three ZrF6 clusters. In each ZrF6 cluster, Zr4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Zr–F bond lengths are 2.05 Å. F1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1743877
title: Materials Data on MnFe2P by Materials Project

description: Fe2MnP is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent P atoms. All Mn–Fe bond lengths are 2.41 Å. All Mn–P bond lengths are 2.78 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent P atoms. All Fe–P bond lengths are 2.41 Å. P is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Fe atoms.
DOI: 10.17188/1743878
title: Materials Data on TaCr3(CuS4)2 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: 10.17188/1743879
title: Materials Data on GaO2 by Materials Project

description: GaO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ga is bonded to six O atoms to form a mixture of corner and edge-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Ga atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ga atoms.
DOI: 10.17188/1743880
title: Materials Data on Gd2MnSbO7 by Materials Project

description: Gd2MnSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.59 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (1.98 Å) and four longer (2.11 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are four shorter (1.99 Å) and two longer (2.05 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve OGd4 tetrahedra and edges with four equivalent OGd2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to two Gd3+, one Mn3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OGd2MnSb tetrahedra.
DOI: 10.17188/1743881
title: Materials Data on Te10Rh7 by Materials Project

description: Rh7Te10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Rh sites. In the first Rh site, Rh is bonded to six Te atoms to form a mixture of edge and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Te bond distances ranging from 2.63–2.72 Å. In the second Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–Te bond distances ranging from 2.63–2.76 Å. In the third Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Te bond distances ranging from 2.62–2.77 Å. In the fourth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Rh–Te bond distances ranging from 2.63–2.78 Å. In the fifth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Rh–Te bond distances ranging from 2.62–2.81 Å. In the sixth Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–Te bond distances ranging from 2.71–2.74 Å. In the seventh Rh site, Rh is bonded to six Te atoms to form a mixture of distorted edge, face, and corner-sharing RhTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Rh–Te bond distances ranging from 2.71–2.74 Å. There are ten inequivalent Te sites. In the first Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Rh atoms. In the third Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Rh atoms. In the fourth Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the fifth Te site, Te is bonded in a 3-coordinate geometry to three Rh atoms. In the sixth Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the seventh Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the eighth Te site, Te is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing TeRh4 trigonal pyramids. In the ninth Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms. In the tenth Te site, Te is bonded in a 5-coordinate geometry to five Rh atoms.
DOI: 10.17188/1743882
title: Materials Data on In2WO6 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: 10.17188/1743883
title: Materials Data on Cs2NdCuBr6 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: 10.17188/1743884
title: Materials Data on NaBi3(IO2)2 by Materials Project

description: NaBi3(O2I)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Na–O bond lengths are 2.42 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Na–I bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.26 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.63 Å) and two longer (3.67 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four I1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.62 Å) and two longer (3.66 Å) Bi–I bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second I1- site, I1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.
DOI: 10.17188/1743885
title: Materials Data on CaMgV2O7 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: 10.17188/1743886
title: Materials Data on Ho4MgRh by Materials Project

description: MgHo4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ho atoms to form a mixture of corner and face-sharing MgHo9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Ho bond distances ranging from 3.30–3.54 Å. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Ho, and two equivalent Rh atoms. All Ho–Ho bond lengths are 3.63 Å. Both Ho–Rh bond lengths are 2.81 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mg, ten Ho, and two equivalent Rh atoms. There are two shorter (3.52 Å) and four longer (3.58 Å) Ho–Ho bond lengths. Both Ho–Rh bond lengths are 3.51 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Ho, and three equivalent Rh atoms. All Ho–Rh bond lengths are 2.81 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1743887
title: Materials Data on V2OF5 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: 10.17188/1743888
title: Materials Data on CeZnAu2 by Materials Project

description: CeAu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ce–Au bond lengths are 3.02 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Zn atoms. All Au–Zn bond lengths are 3.02 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1743889
title: Materials Data on Dy5CoBi2 by Materials Project

description: Dy5CoBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 2.71 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Dy–Bi bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Dy–Co bond length is 2.70 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Dy–Bi bond lengths. In the third Dy site, Dy is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 3.05 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Dy–Bi bond lengths. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Dy–Co bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.37–3.60 Å. Co is bonded to seven Dy atoms to form distorted edge-sharing CoDy7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1743890
title: Materials Data on Mg2HgPd by Materials Project

description: Mg2PdHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2PdHg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Pd and one Hg atom. The Mg–Pd bond length is 2.49 Å. The Mg–Hg bond length is 3.05 Å. Pd is bonded in a linear geometry to two equivalent Mg atoms. Hg is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1743891
title: Materials Data on Li3Fe2(SiO4)2 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: 10.17188/1743892
title: Materials Data on Li2VO2F 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: 10.17188/1743893
title: Materials Data on Na3LiTi2F12 by Materials Project

description: Na3LiTi2F12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Na–F bond distances ranging from 2.31–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.35 Å) and four longer (2.65 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–F bond lengths are 1.94 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is four shorter (1.88 Å) and two longer (1.93 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one Ti4+ atom.
DOI: 10.17188/1743894
title: Materials Data on Li2VCrP2(HO5)2 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