cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709367
title: Materials Data on LaYMg6 by Materials Project

description: Mg6LaY is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and 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 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.41 Å. Both Mg–La bond lengths are 3.33 Å. There are one shorter (3.34 Å) and one longer (3.37 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent LaMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. Both Mg–La bond lengths are 3.37 Å. Both Mg–Y bond lengths are 3.51 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg, two equivalent La, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.37 Å. There are one shorter (3.35 Å) and one longer (3.36 Å) Mg–La bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent La, and two equivalent Y atoms to form distorted MgLa2Y2Mg8 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with six equivalent MgLa2Y2Mg8 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgLa2Y2Mg8 cuboctahedra. Both Mg–La bond lengths are 3.52 Å. Both Mg–Y bond lengths are 3.32 Å. La is bonded to twelve Mg atoms to form distorted LaMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent LaMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. Y is bonded to twelve Mg atoms to form distorted YMg12 cuboctahedra that share corners with four equivalent MgLa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgLa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgLa2Y2Mg8 cuboctahedra, and faces with six equivalent LaMg12 cuboctahedra.
DOI: 10.17188/1709368
title: Materials Data on Mg2Al3(SiO3)6 by Materials Project

description: (MgAl(SiO3)3)2Al crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional and consists of four aluminum molecules and one MgAl(SiO3)3 framework. In the MgAl(SiO3)3 framework, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share corners with four SiO4 tetrahedra and faces with two equivalent AlO6 pentagonal pyramids. There are two shorter (1.89 Å) and four longer (2.13 Å) Mg–O bond lengths. Al is bonded to six O atoms to form distorted AlO6 pentagonal pyramids that share corners with four SiO4 tetrahedra and faces with two equivalent MgO6 pentagonal pyramids. There are a spread of Al–O bond distances ranging from 1.91–2.01 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids, corners with two equivalent AlO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.78 Å) Si–O bond length. In the second Si site, Si is bonded in a water-like geometry to two O atoms. Both Si–O bond lengths are 1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 pentagonal pyramids, corners with two equivalent AlO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.77 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Mg, one Al, and one Si atom. In the second O site, O is bonded in a distorted linear geometry to two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and one Al atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Al, and one Si atom.
DOI: 10.17188/1709370
title: Materials Data on Li4Ti3Fe2Co3O16 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: 10.17188/1709371
title: Materials Data on FeC2N3 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: 10.17188/1709372
title: Materials Data on ThCuO3 by Materials Project

description: ThCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent O2- atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Th–O bond lengths are 2.74 Å. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Th4+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1709373
title: Materials Data on Sr2ZnAs2 by Materials Project

description: Sr2ZnAs2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six As3- atoms to form a mixture of distorted edge, corner, and face-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are three shorter (3.08 Å) and three longer (3.57 Å) Sr–As bond lengths. Zn2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Zn–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms. In the second As3- site, As3- is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent Zn2+ atoms.
DOI: 10.17188/1709374
title: Materials Data on Ho8Ga3Co by Materials Project

description: Ho8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded to one Co and four equivalent Ga atoms to form distorted HoGa4Co trigonal pyramids that share corners with two equivalent HoGa6 octahedra, corners with three equivalent HoGa3Co tetrahedra, corners with six equivalent HoGa4Co trigonal pyramids, an edgeedge with one HoGa3Co tetrahedra, edges with four equivalent HoGa4Co trigonal pyramids, and faces with two equivalent HoGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Ho–Co bond length is 2.81 Å. There are a spread of Ho–Ga bond distances ranging from 2.93–3.74 Å. In the second Ho site, Ho is bonded to one Co and three equivalent Ga atoms to form distorted HoGa3Co tetrahedra that share corners with six equivalent HoGa6 octahedra, corners with nine equivalent HoGa4Co trigonal pyramids, and edges with three equivalent HoGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Ho–Co bond length is 2.64 Å. All Ho–Ga bond lengths are 3.07 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Ho–Co bond length is 2.77 Å. There are two shorter (3.15 Å) and two longer (3.69 Å) Ho–Ga bond lengths. In the fourth Ho site, Ho is bonded to six equivalent Ga atoms to form distorted HoGa6 octahedra that share corners with six equivalent HoGa3Co tetrahedra, corners with six equivalent HoGa4Co trigonal pyramids, faces with two equivalent HoGa6 octahedra, and faces with six equivalent HoGa4Co trigonal pyramids. There are three shorter (3.25 Å) and three longer (3.36 Å) Ho–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Ho atoms. Ga is bonded in a 11-coordinate geometry to eleven Ho atoms.
DOI: 10.17188/1709375
title: Materials Data on LiCrB2O5 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: 10.17188/1709376
title: Materials Data on Ba2ZrC8O19 by Materials Project

description: Ba2ZrC8O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.68 Å) and four longer (2.73 Å) Ba–O bond lengths. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.25 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom.
DOI: 10.17188/1709377
title: Materials Data on PrAsSe by Materials Project

description: PrAsSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. All Pr–As bond lengths are 3.24 Å. There are four shorter (2.99 Å) and one longer (3.19 Å) Pr–Se bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent As1- atoms. All As–As bond lengths are 2.85 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Pr3+ atoms.
DOI: 10.17188/1709378
title: Materials Data on GaCuPd2 by Materials Project

description: Pd2CuGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Ga atoms. All Pd–Cu bond lengths are 2.64 Å. All Pd–Ga bond lengths are 2.64 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1709379
title: Materials Data on Rb2Mo3SeO12 by Materials Project

description: Rb2(MoO3)3SeO3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.98 Å) and three longer (3.06 Å) Rb–O bond lengths. Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of Mo–O bond distances ranging from 1.74–2.20 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.
DOI: 10.17188/1709380
title: Materials Data on FeOF 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: 10.17188/1709383
title: Materials Data on Sr5(SnN3)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: 10.17188/1709384
title: Materials Data on NaCo(CO)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: 10.17188/1709385
title: Materials Data on Ba2LiIn by Materials Project

description: LiBa2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiBa2In ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to two equivalent Ba atoms. Both Li–Ba bond lengths are 3.77 Å. Ba is bonded in a linear geometry to one Li and one In atom. The Ba–In bond length is 3.35 Å. In is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1709386
title: Materials Data on SrBeSi by Materials Project

description: SrBeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing SrSi6 pentagonal pyramids. All Sr–Si bond lengths are 3.27 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Be–Si bond lengths are 2.33 Å. Si4- is bonded in a distorted trigonal planar geometry to six equivalent Sr2+ and three equivalent Be2+ atoms.
DOI: 10.17188/1709387
title: Materials Data on V3Cu2P6WO24 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: 10.17188/1709388
title: Materials Data on BiMoO5 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: 10.17188/1709389
title: Materials Data on Sr3(TiN2)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: 10.17188/1709390
title: Materials Data on Mn3VCu2(PO4)6 by Materials Project

description: VMn3Cu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.98 Å) V–O bond length. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.05 Å) Mn–O bond lengths. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.01 Å) Mn–O bond length. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.02 Å) Mn–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.22 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Cu–O bond lengths are 2.18 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+, one Cu1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.67+ and one P5+ atom.
DOI: 10.17188/1709391
title: Materials Data on NaSr2Cd by Materials Project

description: NaSr2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaSr2Cd ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Sr atoms. Both Na–Sr bond lengths are 3.70 Å. Sr is bonded in a distorted linear geometry to one Na and one Cd atom. The Sr–Cd bond length is 3.27 Å. Cd is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1709392
title: Materials Data on Al(BiCl)4 by Materials Project

description: (Bi)4AlCl4 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of twelve AlCl4 clusters and six Bi clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are three shorter (2.16 Å) and one longer (2.17 Å) Al–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In each Bi cluster, there are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.10 Å) and two longer (3.19 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.09–3.18 Å. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. Both Bi–Bi bond lengths are 3.19 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.08 Å. In the eighth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms.
DOI: 10.17188/1709393
title: Materials Data on CeBi3 by Materials Project

description: CeBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Bi atoms to form a mixture of edge, corner, and face-sharing CeBi12 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.64 Å) Ce–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Ce atoms.
DOI: 10.17188/1709394
title: Materials Data on Mn7(OF3)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