cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685448
title: Materials Data on NaMn(GeO3)2 by Materials Project

description: NaMn(GeO3)2 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.84 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two equivalent Mn3+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing ONaMn2Ge tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one Ge4+ atom.
DOI: 10.17188/1685449
title: Materials Data on Ca3Ge3(RhO6)2 by Materials Project

description: Ca3Ge3(RhO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.53 Å) Ca–O bond lengths. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Rh–O bond lengths are 2.08 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Rh3+, and one Ge4+ atom.
DOI: 10.17188/1685450
title: Materials Data on CsRuO3 by Materials Project

description: CsRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Cs–O bond lengths are 2.88 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Ru5+ atoms to form a mixture of distorted corner, edge, and face-sharing OCs4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1685451
title: Materials Data on Li2Si12(NiO6)5 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: 10.17188/1685452
title: Materials Data on CeMg6C by Materials Project

description: Mg6CeC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.45 Å. There are one shorter (3.35 Å) and one longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. There are four shorter (2.99 Å) and two longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.93 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.25 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six Mg and one C atom. The Mg–C bond length is 2.19 Å. Ce is bonded in a bent 150 degrees geometry to six Mg and two equivalent C atoms. Both Ce–C bond lengths are 2.38 Å. C is bonded to three Mg and two equivalent Ce atoms to form corner-sharing CCe2Mg3 trigonal bipyramids.
DOI: 10.17188/1685453
title: Materials Data on La4Os by Materials Project

description: La4Os is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight La4Os clusters. La is bonded in a single-bond geometry to one Os atom. The La–Os bond length is 2.66 Å. Os is bonded in a tetrahedral geometry to four equivalent La atoms.
DOI: 10.17188/1685454
title: Materials Data on CaSmAg2 by Materials Project

description: CaSmAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ca–Ag bond lengths are 3.21 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Sm–Ag bond lengths are 3.21 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sm atoms.
DOI: 10.17188/1685458
title: Materials Data on Li4FeCo3O8 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: 10.17188/1685459
title: Materials Data on Nb9PO25 by Materials Project

description: Nb9PO25 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.80–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.80–2.33 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Nb–O bond distances ranging from 1.83–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All P–O bond lengths are 1.55 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1685460
title: Materials Data on Hf2Ga3Ni by Materials Project

description: Hf2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.01 Å) and two longer (3.04 Å) Hf–Ni bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.85–3.06 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.89 Å) Hf–Ni bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.83–3.30 Å. Ni is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.52 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Ni, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Ni, and three Ga atoms.
DOI: 10.17188/1685461
title: Materials Data on VTeO3 by Materials Project

description: VTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V2+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent TeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.96 Å. Te4+ is bonded to twelve equivalent O2- atoms to form TeO12 cuboctahedra that share corners with twelve equivalent TeO12 cuboctahedra, faces with six equivalent TeO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Te–O bond lengths are 2.78 Å. O2- is bonded in a distorted linear geometry to two equivalent V2+ and four equivalent Te4+ atoms.
DOI: 10.17188/1685462
title: Materials Data on Cs(CoAs)2 by Materials Project

description: Cs(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.66 Å. Co+2.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.31 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Co+2.50+ atoms.
DOI: 10.17188/1685464
title: Materials Data on TbZr3 by Materials Project

description: TbZr3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Zr atoms to form TbTb6Zr6 cuboctahedra that share corners with six equivalent TbTb6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve equivalent ZrTb3Zr9 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Tb–Tb bond lengths are 3.31 Å. All Tb–Zr bond lengths are 3.36 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent TbTb6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent TbTb6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Tb and nine Zr atoms to form ZrTb3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTb3Zr9 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.
DOI: 10.17188/1685465
title: Materials Data on Mn3B4W by Materials Project

description: WMn3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. W6+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.28–2.32 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.19–2.29 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.16–2.37 Å. In the third Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.22–2.38 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent W6+, five Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one W6+, six Mn2+, 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 two equivalent W6+, five Mn2+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent W6+, five Mn2+, and two equivalent B3- atoms.
DOI: 10.17188/1685466
title: Materials Data on LiFeSiO4 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: 10.17188/1685467
title: Materials Data on InAgTeSe by Materials Project

description: AgInTeSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra and corners with eight equivalent InTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.79 Å. Both Ag–Se bond lengths are 2.74 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent InTe2Se2 tetrahedra and corners with eight equivalent AgTe2Se2 tetrahedra. Both In–Te bond lengths are 2.84 Å. Both In–Se bond lengths are 2.67 Å. Te2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form TeIn2Ag2 tetrahedra that share corners with four equivalent TeIn2Ag2 tetrahedra and corners with eight equivalent SeIn2Ag2 tetrahedra. Se2- is bonded to two equivalent Ag1+ and two equivalent In3+ atoms to form SeIn2Ag2 tetrahedra that share corners with four equivalent SeIn2Ag2 tetrahedra and corners with eight equivalent TeIn2Ag2 tetrahedra.
DOI: 10.17188/1685469
title: Materials Data on CuH6SO7 by Materials Project

description: CuH6SO7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. There are six inequivalent H1+ sites. In the first 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 second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1685470
title: Materials Data on DyFeO3 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: 10.17188/1685471
title: Materials Data on Lu(BC)2 by Materials Project

description: Lu(BC)2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Lu–B bond lengths are 2.69 Å. All Lu–C bond lengths are 2.66 Å. B is bonded in a 2-coordinate geometry to four equivalent Lu and two equivalent C atoms. Both B–C bond lengths are 1.60 Å. C is bonded in a 2-coordinate geometry to four equivalent Lu, two equivalent B, and one C atom. The C–C bond length is 1.42 Å.
DOI: 10.17188/1685472
title: Materials Data on Fe4O3F5 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: 10.17188/1685473
title: Materials Data on Na2VPO6 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: 10.17188/1685474
title: Materials Data on NaSc(WO4)2 by Materials Project

description: NaSc(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Na–O bond distances ranging from 2.40–2.44 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–O bond distances ranging from 2.06–2.24 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of W–O bond distances ranging from 1.77–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one W6+ atom.
DOI: 10.17188/1685475
title: Materials Data on V4CoH12C2(N3O10)2 by Materials Project

description: V2CoO8(VO3)2(CN3H6)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two guanidinium molecules; two trioxidane molecules; one VO3 ribbon oriented in the (1, 0, 0) direction; and one V2CoO8 sheet oriented in the (0, 0, 1) direction. In the VO3 ribbon, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the V2CoO8 sheet, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. Co2+ is bonded to six O2- atoms to form distorted edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1685477
title: Materials Data on NaLi2CoPCO7 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