cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749571
title: Materials Data on LaVI5O16 by Materials Project

description: LaVO16I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.73 Å. V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and two I5+ atoms. There are one shorter (1.90 Å) and one longer (2.48 Å) O–I bond lengths. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one I5+ atom. The O–I bond length is 2.34 Å. There are five inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- atoms.
DOI: 10.17188/1749572
title: Materials Data on K2TlCl5O2 by Materials Project

description: K2TlO2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three O and six Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.64 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.15–3.57 Å. Tl is bonded to six Cl atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three K and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Cl atom. The O–Cl bond length is 2.39 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Tl atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Tl atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K, one Tl, and one O atom. In the fourth Cl site, Cl is bonded to two equivalent K, one Tl, and one O atom to form distorted corner-sharing ClK2TlO trigonal pyramids. In the fifth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom.
DOI: 10.17188/1749573
title: Materials Data on Li4Co3Sb5O16 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: 10.17188/1749574
title: Materials Data on LiPdPb2 by Materials Project

description: LiPdPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPdPb2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pb atoms. Both Li–Pb bond lengths are 2.84 Å. Pd is bonded in a linear geometry to two equivalent Pb atoms. Both Pd–Pb bond lengths are 2.56 Å. Pb is bonded in a linear geometry to one Li and one Pd atom.
DOI: 10.17188/1749575
title: Materials Data on Rb2GaCuF6 by Materials Project

description: Rb2CuGaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent GaF6 octahedra. All Rb–F bond lengths are 3.01 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.30 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one Ga3+ atom.
DOI: 10.17188/1749576
title: Materials Data on Zr5Sb3S by Materials Project

description: Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.01 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent S2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. Both Zr–S bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. S2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing SZr6 octahedra.
DOI: 10.17188/1749577
title: Materials Data on LiCoPO4 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: 10.17188/1749578
title: Materials Data on TaCu3(SeS)2 by Materials Project

description: TaCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form TaSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both Ta–Se bond lengths are 2.46 Å. Both Ta–S bond lengths are 2.33 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent TaSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.50 Å. Both Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent TaSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.47 Å. Both Cu–S bond lengths are 2.37 Å. Se2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with two equivalent SeTaCu3 tetrahedra, corners with four equivalent STaCu3 tetrahedra, an edgeedge with one SeTaCu3 tetrahedra, and edges with two equivalent STaCu3 tetrahedra. S2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted STaCu3 tetrahedra that share corners with two equivalent STaCu3 tetrahedra, corners with four equivalent SeTaCu3 tetrahedra, an edgeedge with one STaCu3 tetrahedra, and edges with two equivalent SeTaCu3 tetrahedra.
DOI: 10.17188/1749579
title: Materials Data on Na4Ga3Ge3B(HO3)4 by Materials Project

description: Na4Ga3(GeO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Ga3(GeO4)3 framework. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3- atom. In the Na4Ga3(GeO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. Ge+3.33+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Ge+3.33+ atom.
DOI: 10.17188/1749580
title: Materials Data on La4SbTe7 by Materials Project

description: La4SbTe7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to seven Te2- atoms to form a mixture of distorted edge, face, and corner-sharing LaTe7 pentagonal bipyramids. There are a spread of La–Te bond distances ranging from 3.31–3.46 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of La–Te bond distances ranging from 3.31–3.42 Å. Sb3+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Sb–Te bond lengths are 3.20 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five La+2.75+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the second Te2- site, Te2- is bonded to five La+2.75+ atoms to form a mixture of distorted edge and corner-sharing TeLa5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent La+2.75+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.20 Å. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent La+2.75+ and four equivalent Sb3+ atoms.
DOI: 10.17188/1749581
title: Materials Data on BaNaAu2 by Materials Project

description: NaBaAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaBaAu2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Au atoms. Both Na–Au bond lengths are 2.86 Å. Ba is bonded in a linear geometry to two equivalent Au atoms. Both Ba–Au bond lengths are 3.06 Å. Au is bonded in a linear geometry to one Na and one Ba atom.
DOI: 10.17188/1749582
title: Materials Data on Er2InNi2 by Materials Project

description: Er2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.79 Å) and four longer (2.82 Å) Er–Ni bond lengths. All Er–In bond lengths are 3.24 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Er, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.47 Å. Both Ni–In bond lengths are 2.92 Å. In is bonded to eight equivalent Er and four equivalent Ni atoms to form a mixture of face and corner-sharing InEr8Ni4 cuboctahedra.
DOI: 10.17188/1749583
title: Materials Data on Pr(GeIr)2 by Materials Project

description: PrIr2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.27 Å) and four longer (3.36 Å) Pr–Ir bond lengths. There are four shorter (3.28 Å) and four longer (3.31 Å) Pr–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.51 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Ir atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ir atoms.
DOI: 10.17188/1749584
title: Materials Data on V2WO6 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: 10.17188/1749585
title: Materials Data on Li3V4P2O8F9 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: 10.17188/1749586
title: Materials Data on Mn2P2H7NO10 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: 10.17188/1749587
title: Materials Data on LiAg2Sb by Materials Project

description: LiAg2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent Ag1+ atoms. All Li–Ag bond lengths are 2.94 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to four equivalent Li1+ and four equivalent Sb3- atoms. All Ag–Sb bond lengths are 2.94 Å. Sb3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ag1+ atoms.
DOI: 10.17188/1749588
title: Materials Data on Rb2PtI5 by Materials Project

description: Rb2PtI5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.80–4.23 Å. Pt is bonded to six I atoms to form corner-sharing PtI6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Pt–I bond distances ranging from 2.68–2.93 Å. There are three inequivalent I sites. In the first I site, I is bonded to four equivalent Rb and one Pt atom to form a mixture of distorted edge and corner-sharing IRb4Pt trigonal bipyramids. In the second I site, I is bonded in a 6-coordinate geometry to four equivalent Rb and two equivalent Pt atoms. In the third I site, I is bonded in a 3-coordinate geometry to two equivalent Rb and one Pt atom.
DOI: 10.17188/1749589
title: Materials Data on SrU(MoO4)4 by Materials Project

description: SrUMo4O16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sr2+ is bonded to seven O2- atoms to form SrO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.58 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.82–2.47 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.59 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Mo6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom.
DOI: 10.17188/1749590
title: Materials Data on Ba3Pr by Materials Project

description: Ba3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Pr atoms to form distorted BaBa8Pr4 cuboctahedra that share corners with four equivalent PrBa12 cuboctahedra, corners with fourteen equivalent BaBa8Pr4 cuboctahedra, edges with six equivalent PrBa12 cuboctahedra, edges with twelve equivalent BaBa8Pr4 cuboctahedra, faces with four equivalent PrBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Pr4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.13–4.42 Å. There are two shorter (4.13 Å) and two longer (4.27 Å) Ba–Pr bond lengths. Pr is bonded to twelve equivalent Ba atoms to form PrBa12 cuboctahedra that share corners with six equivalent PrBa12 cuboctahedra, corners with twelve equivalent BaBa8Pr4 cuboctahedra, edges with eighteen equivalent BaBa8Pr4 cuboctahedra, faces with eight equivalent PrBa12 cuboctahedra, and faces with twelve equivalent BaBa8Pr4 cuboctahedra.
DOI: 10.17188/1749592
title: Materials Data on ZrScCo2 by Materials Project

description: ScZrCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrCo2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Co atoms. Both Sc–Co bond lengths are 2.35 Å. Zr is bonded in a linear geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.18 Å. Co is bonded in a linear geometry to one Sc and one Zr atom.
DOI: 10.17188/1749593
title: Materials Data on DyPu3 by Materials Project

description: Pu3Dy is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Dy atoms to form PuDy4Pu8 cuboctahedra that share corners with twelve equivalent PuDy4Pu8 cuboctahedra, edges with eight equivalent DyPu12 cuboctahedra, edges with sixteen PuDy4Pu8 cuboctahedra, faces with four equivalent DyPu12 cuboctahedra, and faces with fourteen PuDy4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.42 Å. All Pu–Dy bond lengths are 3.42 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Dy atoms to form PuDy4Pu8 cuboctahedra that share corners with four equivalent PuDy4Pu8 cuboctahedra, corners with eight equivalent DyPu12 cuboctahedra, edges with twenty-four PuDy4Pu8 cuboctahedra, faces with six equivalent DyPu12 cuboctahedra, and faces with twelve PuDy4Pu8 cuboctahedra. All Pu–Dy bond lengths are 3.42 Å. Dy is bonded to twelve Pu atoms to form DyPu12 cuboctahedra that share corners with four equivalent DyPu12 cuboctahedra, corners with eight equivalent PuDy4Pu8 cuboctahedra, edges with eight equivalent DyPu12 cuboctahedra, edges with sixteen equivalent PuDy4Pu8 cuboctahedra, faces with four equivalent DyPu12 cuboctahedra, and faces with fourteen PuDy4Pu8 cuboctahedra.
DOI: 10.17188/1749594
title: Materials Data on Cr(C5O2)2 by Materials Project

description: Cr(CO2)2(C)8 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of thirty-two methane molecules and one Cr(CO2)2 ribbon oriented in the (1, 0, 0) direction. In the Cr(CO2)2 ribbon, there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.04–2.32 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted edge-sharing CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.03–2.33 Å. There are four inequivalent C+0.60+ sites. In the first C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+0.60+ site, C+0.60+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one C+0.60+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one C+0.60+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr2+ and one C+0.60+ atom.
DOI: 10.17188/1749595
title: Materials Data on Li3(FeO3)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