cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705848
title: Materials Data on NaYMnWO6 by Materials Project

description: NaYWMnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.59 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of Mn–O bond distances ranging from 2.13–2.30 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, one W6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, one W6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to two equivalent Y3+, one W6+, and one Mn2+ atom to form distorted OY2MnW trigonal pyramids that share corners with two equivalent ONa2MnW tetrahedra and corners with two equivalent OY2MnW trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one W6+, and one Mn2+ atom to form distorted ONa2MnW tetrahedra that share corners with two equivalent ONa2MnW tetrahedra and corners with two equivalent OY2MnW trigonal pyramids.
DOI: 10.17188/1705849
title: Materials Data on PbCBr3N by Materials Project

description: PbCNBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded to six Br1- atoms to form distorted corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are four shorter (2.94 Å) and two longer (3.76 Å) Pb–Br bond lengths. C4+ is bonded in a linear geometry to one N3- and one Br1- atom. The C–N bond length is 1.17 Å. The C–Br bond length is 1.80 Å. N3- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two equivalent Pb2+ and one C4+ atom. In the second Br1- site, Br1- is bonded in a bent 150 degrees geometry to two equivalent Pb2+ atoms.
DOI: 10.17188/1705850
title: Materials Data on LiFeSbO4 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: 10.17188/1705851
title: Materials Data on Pr5S2N3Cl2 by Materials Project

description: Pr5N3S2Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, two S2-, and four Cl1- atoms. The Pr–N bond length is 2.20 Å. There are one shorter (3.13 Å) and one longer (3.35 Å) Pr–S bond lengths. There are two shorter (2.85 Å) and two longer (2.92 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three N3-, two equivalent S2-, and three Cl1- atoms. There are two shorter (2.39 Å) and one longer (2.45 Å) Pr–N bond lengths. Both Pr–S bond lengths are 3.26 Å. There are one shorter (3.11 Å) and two longer (3.29 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.40 Å) Pr–N bond lengths. There are two shorter (2.95 Å) and two longer (3.00 Å) Pr–S bond lengths. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3-, four S2-, and one Cl1- atom. Both Pr–N bond lengths are 2.40 Å. There are a spread of Pr–S bond distances ranging from 2.89–3.33 Å. The Pr–Cl bond length is 2.93 Å. In the fifth Pr3+ site, Pr3+ is bonded to four N3- and three equivalent Cl1- atoms to form distorted edge-sharing PrN4Cl3 trigonal pyramids. There are a spread of Pr–N bond distances ranging from 2.33–2.44 Å. There are one shorter (3.26 Å) and two longer (3.43 Å) Pr–Cl bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing NPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing NPr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing NPr4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Pr3+ and two equivalent S2- atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr3+ atoms.
DOI: 10.17188/1705852
title: Materials Data on Pr5Mg by Materials Project

description: MgPr5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Pr atoms to form MgPr12 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent MgPr12 cuboctahedra, and faces with eight equivalent PrPr9Mg3 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.69 Å) Mg–Pr bond lengths. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the third Pr site, Pr is bonded to three equivalent Mg and nine Pr atoms to form distorted PrPr9Mg3 cuboctahedra that share corners with six equivalent MgPr12 cuboctahedra, corners with twelve equivalent PrPr9Mg3 cuboctahedra, edges with six equivalent PrPr9Mg3 cuboctahedra, faces with four equivalent MgPr12 cuboctahedra, and faces with four equivalent PrPr9Mg3 cuboctahedra. All Pr–Pr bond lengths are 3.69 Å. In the fourth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å. In the fifth Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Mg and ten Pr atoms. Both Pr–Mg bond lengths are 3.54 Å. There are a spread of Pr–Pr bond distances ranging from 3.52–4.04 Å.
DOI: 10.17188/1705853
title: Materials Data on Mg2Bi3 by Materials Project

description: Mg2Bi3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.09–3.27 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to five equivalent Mg atoms to form a mixture of distorted edge and corner-sharing BiMg5 trigonal bipyramids. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1705854
title: Materials Data on Ac3Pm by Materials Project

description: Ac3Pm is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Pm atoms to form AcAc8Pm4 cuboctahedra that share corners with four equivalent PmAc12 cuboctahedra, corners with fourteen equivalent AcAc8Pm4 cuboctahedra, edges with six equivalent PmAc12 cuboctahedra, edges with twelve equivalent AcAc8Pm4 cuboctahedra, faces with four equivalent PmAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Pm4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.88–3.96 Å. There are two shorter (3.91 Å) and two longer (3.92 Å) Ac–Pm bond lengths. Pm is bonded to twelve equivalent Ac atoms to form PmAc12 cuboctahedra that share corners with six equivalent PmAc12 cuboctahedra, corners with twelve equivalent AcAc8Pm4 cuboctahedra, edges with eighteen equivalent AcAc8Pm4 cuboctahedra, faces with eight equivalent PmAc12 cuboctahedra, and faces with twelve equivalent AcAc8Pm4 cuboctahedra.
DOI: 10.17188/1705855
title: Materials Data on Ba2YCoCu2O7 by Materials Project

description: Ba2YCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.44 Å) Y–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.96 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1705856
title: Materials Data on LiFe(PO3)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: 10.17188/1705857
title: Materials Data on La3InPb4 by Materials Project

description: La3InPb4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to one In and seven Pb atoms. The La–In bond length is 3.36 Å. There are a spread of La–Pb bond distances ranging from 3.35–3.55 Å. In the second La site, La is bonded in a 8-coordinate geometry to two equivalent In and six Pb atoms. Both La–In bond lengths are 3.53 Å. There are a spread of La–Pb bond distances ranging from 3.36–3.55 Å. In the third La site, La is bonded in a 2-coordinate geometry to two equivalent In and eight Pb atoms. Both La–In bond lengths are 3.57 Å. There are a spread of La–Pb bond distances ranging from 3.14–3.57 Å. In is bonded in a 8-coordinate geometry to five La and three Pb atoms. There are two shorter (3.12 Å) and one longer (3.24 Å) In–Pb bond lengths. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded to six La atoms to form corner-sharing PbLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. In the second Pb site, Pb is bonded in a 5-coordinate geometry to five La atoms. In the third Pb site, Pb is bonded in a 6-coordinate geometry to five La and one In atom. In the fourth Pb site, Pb is bonded in a 7-coordinate geometry to five La and two equivalent In atoms.
DOI: 10.17188/1705858
title: Materials Data on Cs2LaCl5 by Materials Project

description: Cs2LaCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.78 Å. La3+ is bonded to seven Cl1- atoms to form distorted edge-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.81–2.95 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom.
DOI: 10.17188/1705862
title: Materials Data on NiH10(SeO5)2 by Materials Project

description: NiH10(SeO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.01–2.18 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Ni2+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom.
DOI: 10.17188/1705863
title: Materials Data on AlO2 by Materials Project

description: AlO2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AlO2 sheets oriented in the (0, 0, 1) direction. Al is bonded to four O atoms to form corner-sharing AlO4 trigonal pyramids. There is three shorter (1.79 Å) and one longer (1.87 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms. In the second O site, O is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1705864
title: Materials Data on Mg2Sc3CrS8 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: 10.17188/1705865
title: Materials Data on EuSi3Rh by Materials Project

description: EuRhSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to four equivalent Rh and twelve Si atoms. All Eu–Rh bond lengths are 3.36 Å. There are a spread of Eu–Si bond distances ranging from 3.11–3.37 Å. Rh is bonded in a 5-coordinate geometry to four equivalent Eu and five Si atoms. There are four shorter (2.38 Å) and one longer (2.39 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Eu, one Rh, and four equivalent Si atoms. All Si–Si bond lengths are 2.59 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Eu, two equivalent Rh, and two equivalent Si atoms.
DOI: 10.17188/1705866
title: Materials Data on Yb(InSe2)2 by Materials Project

description: Yb(InSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.14 Å) and four longer (3.25 Å) Yb–Se bond lengths. In3+ is bonded to four Se2- atoms to form edge-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.68 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Yb2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing SeYb2In2 trigonal pyramids.
DOI: 10.17188/1705867
title: Materials Data on Ca2LaMn2O7 by Materials Project

description: La1.0Ca2.0Mn2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.76 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.69 Å) and four longer (2.74 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five equivalent MnO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Mn+3.50+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa2La2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1705868
title: Materials Data on TiVW2 by Materials Project

description: TiVW2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiVW2 ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to two equivalent W atoms. Both Ti–W bond lengths are 2.30 Å. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.16 Å. W is bonded in a linear geometry to one Ti and one V atom.
DOI: 10.17188/1705869
title: Materials Data on Fe3Co2Te(PO4)6 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: 10.17188/1705871
title: Materials Data on GdPaTc2 by Materials Project

description: PaGdTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.98 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Gd–Tc bond lengths are 2.98 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Gd3+ atoms.
DOI: 10.17188/1705872
title: Materials Data on TiO 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: 10.17188/1705873
title: Materials Data on Ti(HO)2 by Materials Project

description: Ti(OH)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.20 Å) and two longer (2.25 Å) Ti–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ti2+ and one H1+ atom.
DOI: 10.17188/1705874
title: Materials Data on Fe(SiSe2)2 by Materials Project

description: Fe(SiSe2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(SiSe2)2 sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to six Se+0.50- atoms to form FeSe6 octahedra that share corners with eight equivalent SiSiSe3 tetrahedra and edges with two equivalent FeSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.90 Å) Fe–Se bond lengths. Si is bonded to one Si and three Se+0.50- atoms to form distorted SiSiSe3 tetrahedra that share corners with four equivalent FeSe6 octahedra and corners with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 79–81°. The Si–Si bond length is 2.29 Å. There are a spread of Si–Se bond distances ranging from 2.26–2.36 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Si atom.
DOI: 10.17188/1705875
title: Materials Data on Li2Co2(SiO3)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: 10.17188/1705876
title: Materials Data on KGa(PH)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: 10.17188/1705877
title: Materials Data on NaCoF3 by Materials Project

description: NaCoF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.62 Å. Co2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.04 Å) and four longer (2.09 Å) Co–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Co2+ atoms to form distorted corner-sharing FNa2Co2 tetrahedra. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Co2+ atoms.