cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704619
title: Materials Data on ErFe2Co2B by Materials Project

description: ErFe2Co2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Er–Co bond lengths are 2.89 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Fe, four equivalent Co, and six equivalent B atoms. There are six shorter (2.92 Å) and two longer (2.94 Å) Er–Fe bond lengths. All Er–Co bond lengths are 2.87 Å. There are two shorter (2.84 Å) and four longer (2.91 Å) Er–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.41 Å. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.46 Å. Both Fe–B bond lengths are 2.09 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Fe–Co bond lengths are 2.43 Å. Both Fe–B bond lengths are 2.09 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er, four Fe, and two equivalent Co atoms. Both Co–Co bond lengths are 2.48 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Er, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, four Fe, and two equivalent Co atoms.
DOI: 10.17188/1704620
title: Materials Data on Y3Al3V2O12 by Materials Project

description: Y3V2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.46 Å) Y–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All V–O bond lengths are 2.06 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one V3+, and one Al3+ atom.
DOI: 10.17188/1704622
title: Materials Data on Li2V(CO3)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: 10.17188/1704623
title: Materials Data on LiCo2OF3 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: 10.17188/1704624
title: Materials Data on Nb3(CuS3)2 by Materials Project

description: Nb2CuS4NbCuS2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Nb2CuS4 sheets oriented in the (0, 0, 1) direction and two NbCuS2 sheets oriented in the (0, 0, 1) direction. In each Nb2CuS4 sheet, there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.34 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.33+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.33+ and three equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb+3.33+ and one Cu1+ atom. In each NbCuS2 sheet, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.52 Å) Nb–S bond lengths. Cu1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.33+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1704625
title: Materials Data on EuCN2 by Materials Project

description: EuCN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing EuN6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Eu–N bond distances ranging from 2.58–2.67 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Eu2+ and one C4+ atom to form a mixture of distorted corner and edge-sharing NEu3C tetrahedra. In the second N3- site, N3- is bonded to three equivalent Eu2+ and one C4+ atom to form a mixture of distorted corner and edge-sharing NEu3C tetrahedra.
DOI: 10.17188/1704626
title: Materials Data on RbZr6MnCl14 by Materials Project

description: RbZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.62–3.75 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.20 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two Zr atoms.
DOI: 10.17188/1704627
title: Materials Data on Dy5Tl3 by Materials Project

description: Dy5Tl3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Dy–Tl bond lengths are 3.22 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to five equivalent Tl atoms. There are a spread of Dy–Tl bond distances ranging from 3.15–3.69 Å. Tl is bonded in a 9-coordinate geometry to nine Dy atoms.
DOI: 10.17188/1704628
title: Materials Data on U2Fe3Si5 by Materials Project

description: U2Fe3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 11-coordinate geometry to one Fe2+ and ten Si+2.40- atoms. The U–Fe bond length is 2.79 Å. There are a spread of U–Si bond distances ranging from 2.87–3.11 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one U3+ and five Si+2.40- atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.55 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent U3+, three Fe2+, and two Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent U3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent U3+, four equivalent Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.75 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent U3+, three Fe2+, and four Si+2.40- atoms.
DOI: 10.17188/1704629
title: Materials Data on DyWBrO4 by Materials Project

description: DyWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.92 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Dy–Br bond lengths. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Dy–O bond distances ranging from 2.28–2.46 Å. The Dy–Br bond length is 3.01 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Dy3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Dy3+ atoms.
DOI: 10.17188/1704630
title: Materials Data on Ba2Pr2Co4O11 by Materials Project

description: Ba2Pr2Co4O11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.09 Å. Pr3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.57–2.71 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Co–O bond distances ranging from 1.84–2.03 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co3+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Co3+ atoms.
DOI: 10.17188/1704631
title: Materials Data on NbTc2W by Materials Project

description: NbWTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbWTc2 ribbons oriented in the (1, 0, 0) direction. Nb4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.25 Å. W2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both W–Tc bond lengths are 2.26 Å. Tc3- is bonded in a linear geometry to one Nb4+ and one W2+ atom.
DOI: 10.17188/1704632
title: Materials Data on MgU2(AsO8)2 by Materials Project

description: MgO4(UAsO6)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgO4 clusters and two UAsO6 sheets oriented in the (1, 0, 0) direction. In each MgO4 cluster, Mg is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Mg–O bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Mg atom. In each UAsO6 sheet, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent AsO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.54 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent U and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one As atom.
DOI: 10.17188/1704633
title: Materials Data on Li2TiCrO4 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: 10.17188/1704634
title: Materials Data on V2O5 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: 10.17188/1704635
title: Materials Data on FeCoSn by Materials Project

description: FeCoSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Fe is bonded in a 3-coordinate geometry to two equivalent Fe, three equivalent Co, and six equivalent Sn atoms. Both Fe–Fe bond lengths are 2.96 Å. All Fe–Co bond lengths are 2.34 Å. All Fe–Sn bond lengths are 2.77 Å. Co is bonded in a 3-coordinate geometry to three equivalent Fe, two equivalent Co, and six equivalent Sn atoms. Both Co–Co bond lengths are 2.96 Å. All Co–Sn bond lengths are 2.77 Å. Sn is bonded to six equivalent Fe, six equivalent Co, and two equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing SnFe6Co6Sn2 cuboctahedra. Both Sn–Sn bond lengths are 2.96 Å.
DOI: 10.5517/ccdc.csd.cc23lf05
title: CCDC 1954116: Experimental Crystal Structure Determination

description: Related Article: Kajal Rajak|2019|CSD Communication|||
DOI: 10.17188/1704636
title: Materials Data on KNa2(NiO2)2 by Materials Project

description: KNa2(NiO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 trigonal bipyramids. There are two shorter (2.39 Å) and three longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.00 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Na1+, and two Ni+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two Na1+, and two Ni+2.50+ atoms.
DOI: 10.5517/ccdc.csd.cc26lk7m
title: CCDC 2043620: Experimental Crystal Structure Determination

description: Related Article: Arnold L. Rheingold and Phil S. Baran|2020|CSD Communication|||
DOI: 10.17188/1704637
title: Materials Data on Ho3Ni2 by Materials Project

description: Ho3Ni2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ho3Ni2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.80–2.99 Å. In the second Ho site, Ho is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Ho–Ni bond lengths. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four Ni atoms. There are two shorter (2.79 Å) and two longer (2.87 Å) Ho–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Ho and two Ni atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 7-coordinate geometry to seven Ho and one Ni atom.
DOI: 10.17188/1704638
title: Materials Data on V3ReB4 by Materials Project

description: V3ReB4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.32 Å. In the second V3+ site, V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.48 Å. In the third V3+ site, V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.24–2.35 Å. Re3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Re–B bond distances ranging from 2.28–2.37 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six V3+, one Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to five V3+, two equivalent Re3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to three V3+, four equivalent Re3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven V3+ and two equivalent B3- atoms.
DOI: 10.17188/1704642
title: Materials Data on Sr2ZrVO6 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: 10.17188/1704643
title: Materials Data on BaNa(FeAs)4 by Materials Project

description: NaBa(FeAs)4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight As3- atoms. All Na–As bond lengths are 3.34 Å. Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. All Ba–As bond lengths are 3.34 Å. Fe+2.25+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four equivalent Fe+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Na1+, two equivalent Ba2+, and four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1704644
title: Materials Data on Co5SbO8 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: 10.17188/1704645
title: Materials Data on LiV4O5F7 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