cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663388
title: Materials Data on MgAg5 by Materials Project

description: MgAg5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ag atoms to form MgAg12 cuboctahedra that share corners with eighteen equivalent AgMg3Ag9 cuboctahedra, edges with six equivalent MgAg12 cuboctahedra, edges with twelve equivalent AgMg2Ag10 cuboctahedra, faces with two equivalent MgAg12 cuboctahedra, and faces with eighteen AgMg3Ag9 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.96 Å) Mg–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Mg and nine Ag atoms to form distorted AgMg3Ag9 cuboctahedra that share corners with nine equivalent MgAg12 cuboctahedra, corners with nine equivalent AgMg3Ag9 cuboctahedra, edges with eighteen AgMg3Ag9 cuboctahedra, faces with three equivalent MgAg12 cuboctahedra, and faces with seventeen AgMg3Ag9 cuboctahedra. There are three shorter (2.94 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to two equivalent Mg and ten Ag atoms to form distorted AgMg2Ag10 cuboctahedra that share corners with eighteen equivalent AgMg2Ag10 cuboctahedra, edges with four equivalent MgAg12 cuboctahedra, edges with fourteen AgMg3Ag9 cuboctahedra, faces with four equivalent MgAg12 cuboctahedra, and faces with sixteen AgMg3Ag9 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å.
DOI: 10.17188/1663389
title: Materials Data on Li3Mn5Cr3O16 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: 10.17188/1663390
title: Materials Data on Cs2NaGaF6 by Materials Project

description: Cs2NaGaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent GaF6 octahedra. All Cs–F bond lengths are 3.13 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent GaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.47 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent CsF12 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 Cs1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1663392
title: Materials Data on Na5Pr4Ge4O16F by Materials Project

description: Na5Pr4Ge4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.41–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.61 Å) and four longer (3.06 Å) Na–O bond lengths. Both Na–F bond lengths are 2.88 Å. Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Pr–O bond distances ranging from 2.37–2.65 Å. The Pr–F bond length is 2.65 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two equivalent Pr3+, one Ge4+, and one F1- atom. The O–F bond length is 2.94 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Pr3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Pr3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Pr3+, one Ge4+, and one F1- atom. The O–F bond length is 2.74 Å. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Pr3+, and eight O2- atoms.
DOI: 10.17188/1663393
title: Materials Data on Mn5CrO8 by Materials Project

description: CrMn5O8 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.04 Å) and two longer (2.06 Å) Cr–O bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.06 Å) and one longer (2.11 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.31 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr6+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMn3Cr tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn2+ atoms. In the third O2- site, O2- is bonded to one Cr6+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMn3Cr trigonal pyramids.
DOI: 10.17188/1663394
title: Materials Data on LiTmSn2 by Materials Project

description: LiTmSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Tm and five Sn atoms. All Li–Tm bond lengths are 3.37 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.67 Å. Tm is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.32–3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Tm atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Tm atoms to form a mixture of face and edge-sharing SnLi4Tm4 tetrahedra.
DOI: 10.17188/1663396
title: Materials Data on La3Tl by Materials Project

description: La3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Tl atoms to form distorted LaLa8Tl4 cuboctahedra that share corners with twelve equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with ten equivalent LaLa8Tl4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.63 Å) La–La bond lengths. All La–Tl bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted square co-planar geometry to eight equivalent La and four equivalent Tl atoms. All La–Tl bond lengths are 3.52 Å. Tl is bonded to twelve La atoms to form TlLa12 cuboctahedra that share corners with four equivalent TlLa12 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tl4 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with eight equivalent LaLa8Tl4 cuboctahedra.
DOI: 10.17188/1663398
title: Materials Data on Li7Mn7P6(O8F)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663399
title: Materials Data on HoAlRh by Materials Project

description: HoRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.89–2.99 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Al atoms. There are a spread of Rh–Al bond distances ranging from 2.61–2.68 Å. Al is bonded to four equivalent Rh atoms to form a mixture of distorted corner and edge-sharing AlRh4 tetrahedra.
DOI: 10.17188/1663401
title: Materials Data on Sr2TlI5 by Materials Project

description: Sr2TlI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.40–3.66 Å. In the second Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.25–3.47 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.45–4.14 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Sr2+ and two equivalent Tl1+ atoms to form distorted ISr2Tl2 trigonal pyramids that share corners with six ISr3Tl2 square pyramids, corners with two equivalent ISr2Tl2 trigonal pyramids, edges with three ISr3Tl2 square pyramids, and an edgeedge with one ISr2Tl2 trigonal pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Tl1+ atoms. In the third I1- site, I1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted ISr3Tl2 square pyramids that share corners with eight ISr3Tl2 square pyramids, corners with two equivalent ISr2Tl2 trigonal pyramids, an edgeedge with one ISr3Tl2 square pyramid, edges with two equivalent ISr2Tl2 trigonal pyramids, and a faceface with one ISr3Tl2 square pyramid. In the fourth I1- site, I1- is bonded to three Sr2+ and two equivalent Tl1+ atoms to form distorted ISr3Tl2 square pyramids that share corners with four equivalent ISr3Tl2 square pyramids, corners with four equivalent ISr2Tl2 trigonal pyramids, edges with three ISr3Tl2 square pyramids, an edgeedge with one ISr2Tl2 trigonal pyramid, and a faceface with one ISr3Tl2 square pyramid. In the fifth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Sr2+ atoms.
DOI: 10.17188/1663402
title: Materials Data on Ba2MnAl2CoF14 by Materials Project

description: Ba2MnCoAl2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.22 Å. Mn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.61 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Co–F bond distances ranging from 2.00–2.19 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Al–F bond distances ranging from 1.79–1.87 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Co2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mn2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one Co2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Mn2+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Co2+, and one Al3+ atom.
DOI: 10.17188/1663404
title: Materials Data on ErSi by Materials Project

description: ErSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Er–Si bond distances ranging from 2.92–3.12 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Er and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.
DOI: 10.17188/1663405
title: Materials Data on LaMnO3 by Materials Project

description: LaMnO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded to five O2- atoms to form distorted corner-sharing LaO5 trigonal bipyramids. There are a spread of La–O bond distances ranging from 2.15–2.48 Å. Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.
DOI: 10.17188/1663406
title: Materials Data on Nb4Si7Ni4 by Materials Project

description: (Nb2Ni2Si3)2Si crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two Si ribbons oriented in the (0, 0, 1) direction and one Nb2Ni2Si3 framework. In each Si ribbon, Si+1.71- is bonded in a linear geometry to two equivalent Si+1.71- atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) Si–Si bond lengths. In the Nb2Ni2Si3 framework, Nb2+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Nb–Si bond distances ranging from 2.67–2.70 Å. Ni1+ is bonded in a water-like geometry to two equivalent Si+1.71- atoms. Both Ni–Si bond lengths are 2.30 Å. There are three inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted hexagonal planar geometry to four equivalent Nb2+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.71- site, Si+1.71- is bonded in a hexagonal planar geometry to two equivalent Nb2+ and four equivalent Ni1+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a hexagonal planar geometry to four equivalent Nb2+ and two equivalent Si+1.71- atoms.
DOI: 10.17188/1663408
title: Materials Data on MgFeO3 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: 10.17188/1663409
title: Materials Data on PbC2S2(N2Cl)2 by Materials Project

description: PbC2S2(N2Cl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four PbC2S2(N2Cl)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three Cl1- atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pb–S bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.49–2.85 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one S2- atom. Both C–N bond lengths are 1.41 Å. The C–S bond length is 1.58 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.29 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. In the fourth N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The S–Cl bond length is 3.87 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Pb2+, one N1-, and one Cl1- atom. The S–Cl bond length is 3.22 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pb2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two S2- atoms.
DOI: 10.17188/1663410
title: Materials Data on SiH23C11N3O8 by Materials Project

description: SiCH2CH3(CH2)2(NH2)2C2NH4O2(CO2)2CH3CHOCH2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,4-dioxane molecule; four ammonia molecules; two dimethylsilane molecules; four dioxirane molecules; four methane molecules; two methanol molecules; and two methyl carbamate molecules.
DOI: 10.17188/1663411
title: Materials Data on Sr(C4N3)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: 10.17188/1663412
title: Materials Data on Nd2Pd2Pb by Materials Project

description: Nd2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.99 Å) and four longer (3.08 Å) Nd–Pd bond lengths. All Nd–Pb bond lengths are 3.54 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Nd, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.84 Å. Both Pd–Pb bond lengths are 3.24 Å. Pb is bonded to eight equivalent Nd and four equivalent Pd atoms to form a mixture of corner and face-sharing PbNd8Pd4 cuboctahedra.
DOI: 10.17188/1663413
title: Materials Data on TlBiPbS3 by Materials Project

description: TlPbBiS3 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tl1+ is bonded to six S2- atoms to form TlS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent TlS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Tl–S bond distances ranging from 3.00–3.26 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Pb–S bond distances ranging from 2.86–3.26 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent TlS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, edges with five equivalent TlS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Bi–S bond distances ranging from 2.82–3.00 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third S2- site, S2- is bonded to two equivalent Tl1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing STl2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.
DOI: 10.17188/1663414
title: Materials Data on LiFeF3 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: 10.17188/1663415
title: Materials Data on TaTc2Sn by Materials Project

description: TaTc2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaTc2Sn ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ta–Tc bond lengths are 2.22 Å. Tc3- is bonded in a linear geometry to one Ta4+ and one Sn2+ atom. The Tc–Sn bond length is 2.61 Å. Sn2+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1663416
title: Materials Data on NaBrO3 by Materials Project

description: NaBrO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.26 Å. O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Br5+ atom. The O–Br bond length is 1.68 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.
DOI: 10.17188/1663418
title: Materials Data on Fe3(P3O10)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: 10.17188/1663419
title: Materials Data on Mn12O5F19 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: 10.17188/1663420
title: Materials Data on LiMnPO4 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