cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692431
title: Materials Data on Zn3In2O6 by Materials Project

description: Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.97 Å) and three longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra and corners with nine ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.00 Å) and three longer (2.06 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with nine ZnO4 tetrahedra and edges with three equivalent InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.67 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with six equivalent InO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. There are a spread of In–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the second O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and three equivalent In3+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form OZnIn3 tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three equivalent OZnIn3 tetrahedra.
DOI: 10.17188/1692432
title: Materials Data on Li3VBPO7 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: 10.17188/1692433
title: Materials Data on LaNb2AgO7 by Materials Project

description: AgLaNb2O7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.68–2.84 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.26 Å. Ag1+ is bonded to four equivalent O2- atoms to form corner-sharing AgO4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.42 Å) Ag–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1692434
title: Materials Data on Sr2GdGaO5 by Materials Project

description: Sr2GdGaO5 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.84–2.88 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.74 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.72 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Gd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Gd3+, and one Ga3+ atom. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Gd3+ atoms to form corner-sharing OSr4Gd2 octahedra. The corner-sharing octahedra tilt angles range from 0–34°.
DOI: 10.17188/1692435
title: Materials Data on ZnTe(H2N)4 by Materials Project

description: ZnTe(NH2)2(NH2)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight ammonia molecules and one ZnTe(NH2)2 ribbon oriented in the (2, 0, 1) direction. In the ZnTe(NH2)2 ribbon, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to two N3- and two Te4+ atoms. Both Zn–N bond lengths are 2.16 Å. There are one shorter (2.60 Å) and one longer (2.62 Å) Zn–Te bond lengths. In the second Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to two N3- and two Te4+ atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) Zn–N bond lengths. There are one shorter (2.61 Å) and one longer (2.63 Å) Zn–Te bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Zn2+ and two H+0.75+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a water-like geometry to two Zn2+ atoms. In the second Te4+ site, Te4+ is bonded in a water-like geometry to two Zn2+ atoms.
DOI: 10.17188/1692436
title: Materials Data on Er4Fe3Ge4 by Materials Project

description: Er4Fe3Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to two equivalent Fe and four Ge atoms. Both Er–Fe bond lengths are 3.21 Å. There are a spread of Er–Ge bond distances ranging from 2.75–3.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to six Ge atoms. There are two shorter (2.44 Å) and four longer (2.54 Å) Fe–Ge bond lengths. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Er atoms. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Er and two equivalent Fe atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Er and four equivalent Fe atoms.
DOI: 10.17188/1692437
title: Materials Data on InGe3 by Materials Project

description: InGe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. In is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. All In–Ge bond lengths are 3.03 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to four equivalent In and four equivalent Ge atoms. All Ge–Ge bond lengths are 3.03 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.
DOI: 10.17188/1692438
title: Materials Data on Mn20(MoC2)3 by Materials Project

description: Mn20(MoC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve equivalent Mn atoms. All Mo–Mn bond lengths are 2.53 Å. In the second Mo site, Mo is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All Mo–Mn bond lengths are 2.44 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing MnMoC3 tetrahedra. All Mn–C bond lengths are 2.09 Å. In the second Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mo and two equivalent C atoms. Both Mn–C bond lengths are 2.09 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.
DOI: 10.17188/1692439
title: Materials Data on Sr3LiNbO6 by Materials Project

description: Sr3LiNbO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.33 Å. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.91 Å. Nb5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.03 Å. O2- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Sr2+, and one Nb5+ atom.
DOI: 10.17188/1692440
title: Materials Data on CaU2(SiO8)2 by Materials Project

description: CaU2(SiO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.72 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.52 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.57–1.91 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two U and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one U and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Si and one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.32 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.30 Å. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1692441
title: Materials Data on K2Mo3(AsO5)4 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: 10.17188/1692442
title: Materials Data on Ce2Al3GaPd4 by Materials Project

description: Ce2Pd4GaAl3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eight Pd, two equivalent Ga, and six Al atoms. There are four shorter (3.24 Å) and four longer (3.41 Å) Ce–Pd bond lengths. Both Ce–Ga bond lengths are 3.33 Å. There are four shorter (3.32 Å) and two longer (3.33 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with four equivalent GaCe4Pd4 tetrahedra, corners with eight equivalent AlCe4Pd4 tetrahedra, edges with two equivalent GaCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.51 Å. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with four equivalent AlCe4Pd4 tetrahedra, corners with eight equivalent GaCe4Pd4 tetrahedra, edges with two equivalent AlCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.51 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ga, and three Al atoms. Both Pd–Ga bond lengths are 2.57 Å. There are one shorter (2.49 Å) and two longer (2.57 Å) Pd–Al bond lengths. Ga is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted GaCe4Pd4 tetrahedra that share corners with twelve PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent GaCe4Pd4 tetrahedra, and faces with four equivalent AlCe4Pd4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted AlCe4Pd4 tetrahedra that share corners with twelve PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent AlCe4Pd4 tetrahedra, and faces with four equivalent GaCe4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Pd atoms.
DOI: 10.17188/1692443
title: Materials Data on Y2MgCd by Materials Project

description: MgY2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgY2Cd ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Y atoms. Both Mg–Y bond lengths are 3.33 Å. Y is bonded in a linear geometry to one Mg and one Cd atom. The Y–Cd bond length is 3.07 Å. Cd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1692444
title: Materials Data on Sm4CdNi by Materials Project

description: Sm4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Sm–Ni bond lengths are 2.83 Å. All Sm–Cd bond lengths are 3.50 Å. In the second Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Sm–Ni bond lengths are 2.83 Å. Both Sm–Cd bond lengths are 3.54 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Sm–Ni bond lengths are 3.53 Å. Both Sm–Cd bond lengths are 3.32 Å. Ni is bonded in a 6-coordinate geometry to nine Sm atoms. Cd is bonded to nine Sm and three equivalent Cd atoms to form a mixture of corner and face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.
DOI: 10.17188/1692445
title: Materials Data on Tb(Mg4Al3)4 by Materials Project

description: Tb(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Tb, and six equivalent Al atoms. The Mg–Tb bond length is 3.28 Å. All Mg–Al bond lengths are 3.17 Å. Tb is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Tb–Al bond lengths are 3.23 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one Tb, and three equivalent Al atoms. There are one shorter (2.72 Å) and two longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1692446
title: Materials Data on LiSc2Al by Materials Project

description: LiSc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiSc2Al ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Sc atoms. Both Li–Sc bond lengths are 3.15 Å. Sc is bonded in a linear geometry to one Li and one Al atom. The Sc–Al bond length is 2.79 Å. Al is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1692447
title: Materials Data on FeSO8 by Materials Project

description: (Fe2S2O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules; two water molecules; and one Fe2S2O13 ribbon oriented in the (1, 0, 0) direction. In the Fe2S2O13 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.39 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.
DOI: 10.17188/1692448
title: Materials Data on NaCoPCO7 by Materials Project

description: NaCoCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.97 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co4+, and one P5+ atom.
DOI: 10.17188/1692449
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