cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725301
title: Materials Data on Yb2B6Os by Materials Project

description: Yb2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded in a 12-coordinate geometry to fourteen B1- atoms. There are a spread of Yb–B bond distances ranging from 2.72–2.87 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing YbB12 cuboctahedra. There are a spread of Yb–B bond distances ranging from 2.57–2.60 Å. Os1+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.36–2.39 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent Yb+2.50+, two equivalent Os1+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.72 Å) and one longer (1.82 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.84 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Yb+2.50+ and three B1- atoms. The B–B bond length is 1.86 Å.
DOI: 10.17188/1725302
title: Materials Data on Ca3SiO by Materials Project

description: Ca3SiO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.56 Å. Both Ca–O bond lengths are 2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent Si4- and two equivalent O2- atoms. There are two shorter (3.22 Å) and two longer (3.46 Å) Ca–Si bond lengths. Both Ca–O bond lengths are 2.37 Å. Si4- is bonded to twelve Ca2+ atoms to form distorted SiCa12 cuboctahedra that share corners with twelve equivalent SiCa12 cuboctahedra, faces with six equivalent SiCa12 cuboctahedra, and faces with eight equivalent OCa6 octahedra. O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with six equivalent OCa6 octahedra and faces with eight equivalent SiCa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–11°.
DOI: 10.17188/1725303
title: Materials Data on La2Sn5 by Materials Project

description: La2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to two equivalent La and ten Sn atoms to form a mixture of distorted corner, edge, and face-sharing LaLa2Sn10 cuboctahedra. Both La–La bond lengths are 3.27 Å. There are a spread of La–Sn bond distances ranging from 3.37–3.54 Å. In the second La site, La is bonded in a 6-coordinate geometry to four Sn atoms. There are a spread of La–Sn bond distances ranging from 3.13–3.28 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent La and four Sn atoms. There are two shorter (3.27 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent La and ten Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.47 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to three La and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a distorted bent 120 degrees geometry to two equivalent La and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a hexagonal planar geometry to six Sn atoms. There are two shorter (3.27 Å) and four longer (3.34 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a linear geometry to two equivalent La and four equivalent Sn atoms.
DOI: 10.17188/1725304
title: Materials Data on Nb(Br3N)2 by Materials Project

description: NbBr6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four NbBr6 clusters. In each NbBr6 cluster, Nb4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Nb–Br bond lengths are 2.54 Å. Br1- is bonded in a single-bond geometry to one Nb4+ atom.
DOI: 10.17188/1725305
title: Materials Data on Ba2SmCoCu2O7 by Materials Project

description: Ba2SmCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Sm–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.97 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1725306
title: Materials Data on LiMnV(P2O7)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: 10.17188/1725307
title: Materials Data on Li3Fe2(PO4)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: 10.17188/1725308
title: Materials Data on Cd4Te3Se by Materials Project

description: Cd4Te3Se is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three equivalent Te2- and one Se2- atom to form corner-sharing CdTe3Se tetrahedra. All Cd–Te bond lengths are 2.85 Å. The Cd–Se bond length is 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to one Te2- and three equivalent Se2- atoms to form corner-sharing CdTeSe3 tetrahedra. The Cd–Te bond length is 2.87 Å. All Cd–Se bond lengths are 2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.86 Å) Cd–Te bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Te2- atoms to form corner-sharing CdTe4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.86 Å) Cd–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SeCd4 tetrahedra and corners with nine TeCd4 tetrahedra. In the second Te2- site, Te2- is bonded to four Cd2+ atoms to form corner-sharing TeCd4 tetrahedra. In the third Te2- site, Te2- is bonded to four Cd2+ atoms to form TeCd4 tetrahedra that share corners with three equivalent SeCd4 tetrahedra and corners with nine TeCd4 tetrahedra. Se2- is bonded to four Cd2+ atoms to form SeCd4 tetrahedra that share corners with six TeCd4 tetrahedra and corners with six equivalent SeCd4 tetrahedra.
DOI: 10.17188/1725309
title: Materials Data on NaV3(PO4)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: 10.17188/1725311
title: Materials Data on Ni12C8O31 by Materials Project

description: (Ni6C4O15)4O2 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one water molecule and one Ni6C4O15 framework. In the Ni6C4O15 framework, there are five inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fifth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ni+2.50+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Ni+2.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+2.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.50+ and one C4+ atom.
DOI: 10.17188/1725312
title: Materials Data on Li4Ti2Ni5O12 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: 10.17188/1725313
title: Materials Data on Cr2(SO4)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: 10.17188/1725314
title: Materials Data on Pd3Se2S by Materials Project

description: Pd3Se2S crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.50 Å. Both Pd–S bond lengths are 2.35 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and two equivalent S2- atoms. Both Pd–Se bond lengths are 2.48 Å. Both Pd–S bond lengths are 2.36 Å. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Pd–Se bond lengths. Se2- is bonded to four Pd2+ atoms to form distorted SePd4 tetrahedra that share corners with four equivalent SPd4 tetrahedra, corners with six equivalent SePd4 tetrahedra, and an edgeedge with one SePd4 tetrahedra. S2- is bonded to four Pd2+ atoms to form distorted SPd4 tetrahedra that share corners with two equivalent SPd4 tetrahedra, corners with eight equivalent SePd4 tetrahedra, and an edgeedge with one SPd4 tetrahedra.
DOI: 10.17188/1725315
title: Materials Data on U2S5 by Materials Project

description: U2S5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. U5+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of U–S bond distances ranging from 2.79–2.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent U5+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent U5+ and one S2- atom. The S–S bond length is 2.22 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent U5+ atoms.
DOI: 10.17188/1725316
title: Materials Data on MgSO4 by Materials Project

description: MgSO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MgSO4 sheets oriented in the (0, 1, 0) direction. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mg–O bond distances ranging from 2.03–2.25 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom.
DOI: 10.17188/1725317
title: Materials Data on PtRh by Materials Project

description: PtRh is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pt atoms to form RhPt6Rh6 cuboctahedra that share corners with twelve RhPt6Rh6 cuboctahedra, edges with twelve RhPt6Rh6 cuboctahedra, edges with twelve PtPt6Rh6 cuboctahedra, faces with six equivalent RhPt6Rh6 cuboctahedra, and faces with twelve PtPt6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.77 Å. All Rh–Pt bond lengths are 2.76 Å. In the second Rh site, Rh is bonded to ten equivalent Rh and six Pt atoms to form RhPt6Rh10 cuboctahedra that share corners with ten PtPt6Rh6 cuboctahedra, corners with twelve RhPt6Rh6 cuboctahedra, edges with eight PtPt6Rh6 cuboctahedra, edges with sixteen RhPt6Rh6 cuboctahedra, faces with sixteen equivalent RhPt6Rh10 cuboctahedra, and faces with eighteen PtPt6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.77–5.54 Å. All Rh–Pt bond lengths are 2.76 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to six equivalent Rh and six equivalent Pt atoms to form PtPt6Rh6 cuboctahedra that share corners with twelve PtPt6Rh6 cuboctahedra, edges with twelve equivalent RhPt6Rh6 cuboctahedra, edges with twelve PtPt6Rh6 cuboctahedra, faces with six equivalent PtPt6Rh6 cuboctahedra, and faces with twelve equivalent RhPt6Rh6 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. In the second Pt site, Pt is bonded to six Rh and six equivalent Pt atoms to form PtPt6Rh6 cuboctahedra that share corners with five equivalent RhPt6Rh10 cuboctahedra, corners with twelve PtPt6Rh6 cuboctahedra, edges with ten RhPt6Rh6 cuboctahedra, edges with twelve PtPt6Rh6 cuboctahedra, faces with six equivalent PtPt6Rh6 cuboctahedra, and faces with fifteen RhPt6Rh6 cuboctahedra. All Pt–Rh bond lengths are 2.76 Å. All Pt–Pt bond lengths are 2.77 Å. In the third Pt site, Pt is bonded to six Rh and six equivalent Pt atoms to form PtPt6Rh6 cuboctahedra that share corners with five equivalent RhPt6Rh10 cuboctahedra, corners with twelve PtPt6Rh6 cuboctahedra, edges with ten RhPt6Rh6 cuboctahedra, edges with twelve PtPt6Rh6 cuboctahedra, faces with six equivalent PtPt6Rh6 cuboctahedra, and faces with fifteen RhPt6Rh6 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å.
DOI: 10.17188/1725318
title: Materials Data on Dy2CoPtO6 by Materials Project

description: Dy2CoPtO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.78 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Pt–O bond distances ranging from 2.05–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+, one Co2+, and one Pt4+ atom to form distorted corner-sharing ODy2CoPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Co2+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Dy3+, one Co2+, and one Pt4+ atom.
DOI: 10.17188/1725319
title: Materials Data on MgIn2 by Materials Project

description: MgIn2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgIn2 sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 12-coordinate geometry to seven In atoms. There are a spread of Mg–In bond distances ranging from 3.11–3.24 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second In site, In is bonded in a 12-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1725320
title: Materials Data on Fe5(O4F)2 by Materials Project

description: Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.92 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.03 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. The Fe–F bond length is 2.11 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is two shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. The Fe–F bond length is 2.08 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.
DOI: 10.17188/1725322
title: Materials Data on Fe2P4PbO14 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: 10.17188/1725324
title: Materials Data on Ba2AmTaO6 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: 10.17188/1725325
title: Materials Data on Na3Pd by Materials Project

description: Na3Pd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing NaNa4Pd4 tetrahedra. All Na–Na bond lengths are 3.13 Å. All Na–Pd bond lengths are 3.13 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Pd atoms. All Na–Pd bond lengths are 3.62 Å. Pd is bonded in a distorted body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1725326
title: Materials Data on TbB4Os by Materials Project

description: TbOsB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tb3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.66–2.78 Å. Os3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.27–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Os3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.81–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four equivalent Os3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.75 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Os3+, and three B+1.50- atoms.
DOI: 10.17188/1725327
title: Materials Data on Fe4OF7 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