cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705234
title: Materials Data on CsNaMg6O7 by Materials Project

description: CsNaMg6O7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.81 Å) and one longer (3.46 Å) Cs–O bond lengths. Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.17 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with four equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with eight MgO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mg–O bond distances ranging from 2.01–2.31 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.90–2.56 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with six MgO5 square pyramids. There are one shorter (2.10 Å) and four longer (2.12 Å) Mg–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OCsMg5 square pyramids. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share corners with five OMg5 square pyramids and edges with four equivalent OMg6 octahedra. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form distorted OCsMg5 square pyramids that share corners with five OMg5 square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Na1+, and one Mg2+ atom. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, edges with four equivalent OMg6 octahedra, and edges with six OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°.
DOI: 10.17188/1705235
title: Materials Data on KPu by Materials Project

description: KPu is alpha Pu-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven K and two equivalent Pu atoms. There are a spread of K–K bond distances ranging from 3.86–4.76 Å. There are one shorter (4.55 Å) and one longer (4.58 Å) K–Pu bond lengths. In the second K site, K is bonded in a 4-coordinate geometry to four K and four Pu atoms. There are one shorter (3.96 Å) and one longer (4.40 Å) K–K bond lengths. There are a spread of K–Pu bond distances ranging from 3.47–3.84 Å. In the third K site, K is bonded in a 10-coordinate geometry to eight K and two equivalent Pu atoms. The K–K bond length is 4.40 Å. There are one shorter (4.46 Å) and one longer (4.64 Å) K–Pu bond lengths. There are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 4-coordinate geometry to two equivalent K and three Pu atoms. There are a spread of Pu–Pu bond distances ranging from 2.30–2.38 Å. In the second Pu site, Pu is bonded in a 3-coordinate geometry to five K and two Pu atoms. The Pu–Pu bond length is 2.29 Å. In the third Pu site, Pu is bonded in a 4-coordinate geometry to one K and three Pu atoms. The Pu–Pu bond length is 2.33 Å.
DOI: 10.17188/1705236
title: Materials Data on Zr3Cl by Materials Project

description: Zr3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a distorted see-saw-like geometry to four equivalent Cl atoms. There are two shorter (3.05 Å) and two longer (3.25 Å) Zr–Cl bond lengths. Cl is bonded to twelve equivalent Zr atoms to form a mixture of corner and face-sharing ClZr12 cuboctahedra.
DOI: 10.17188/1705237
title: Materials Data on Li2Mn3OF6 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: 10.17188/1705238
title: Materials Data on Ba2Ca2TbTi3(CuO7)2 by Materials Project

description: Ba2Ca2TbTi3(CuO7)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent CaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.81 Å. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.41 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.93 Å) and four longer (1.96 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.26 Å) Cu–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Tb4+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+, one Ti4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4TiCu octahedra. The corner-sharing octahedral tilt angles are 8°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1705239
title: Materials Data on PrAl by Materials Project

description: PrAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Pr–Al bond distances ranging from 3.19–3.48 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Pr–Al bond distances ranging from 3.17–3.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Pr and four Al atoms to form a mixture of distorted edge, face, and corner-sharing AlPr8Al4 cuboctahedra. There are two shorter (2.76 Å) and two longer (2.91 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Pr and two equivalent Al atoms.
DOI: 10.17188/1705240
title: Materials Data on Co(C2N3)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: 10.17188/1705242
title: Materials Data on Li4Ni(BO3)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: 10.17188/1705243
title: Materials Data on BaMg6Co by Materials Project

description: BaMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to four Mg and two equivalent Co atoms. There are two shorter (3.35 Å) and two longer (3.37 Å) Ba–Mg bond lengths. Both Ba–Co bond lengths are 3.44 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Co atom. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Co bond length is 2.70 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 3.27 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba and two equivalent Co atoms. Both Mg–Co bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and four equivalent Mg atoms. Co is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.
DOI: 10.17188/1705244
title: Materials Data on PmPr by Materials Project

description: PmPr is Magnesium-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pm is bonded to six equivalent Pm and six equivalent Pr atoms to form PmPm6Pr6 cuboctahedra that share corners with eighteen equivalent PmPm6Pr6 cuboctahedra, edges with six equivalent PmPm6Pr6 cuboctahedra, edges with twelve equivalent PrPm6Pr6 cuboctahedra, faces with eight equivalent PmPm6Pr6 cuboctahedra, and faces with twelve equivalent PrPm6Pr6 cuboctahedra. All Pm–Pm bond lengths are 3.70 Å. There are three shorter (3.70 Å) and three longer (3.71 Å) Pm–Pr bond lengths. Pr is bonded to six equivalent Pm and six equivalent Pr atoms to form PrPm6Pr6 cuboctahedra that share corners with eighteen equivalent PrPm6Pr6 cuboctahedra, edges with six equivalent PrPm6Pr6 cuboctahedra, edges with twelve equivalent PmPm6Pr6 cuboctahedra, faces with eight equivalent PrPm6Pr6 cuboctahedra, and faces with twelve equivalent PmPm6Pr6 cuboctahedra. All Pr–Pr bond lengths are 3.70 Å.
DOI: 10.17188/1705245
title: Materials Data on Hf7Tl18Pb2S25 by Materials Project

description: Hf7Tl18Pb2S25 is Krennerite-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.46–2.67 Å. In the second Hf4+ site, Hf4+ is bonded to six equivalent S2- atoms to form edge-sharing HfS6 octahedra. All Hf–S bond lengths are 2.56 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.43 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.85–3.45 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.04–3.38 Å. Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.77 Å) and three longer (3.40 Å) Pb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Hf4+ and three Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the third S2- site, S2- is bonded in an octahedral geometry to six equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+, four Tl1+, and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+, three Tl1+, and one Pb2+ atom.
DOI: 10.17188/1705246
title: Materials Data on LiMnCoO4 by Materials Project

description: LiCoMnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Co4+ atoms. In the second O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi2Mn2Co square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Co4+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, two Mn3+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi2Mn2Co square pyramids.
DOI: 10.17188/1705247
title: Materials Data on B6RhO6 by Materials Project

description: RhB4O2(BO2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four boronic acid molecules and two RhB4O2 clusters. In each RhB4O2 cluster, Rh is bonded in a distorted rectangular see-saw-like geometry to four equivalent B atoms. All Rh–B bond lengths are 2.25 Å. B is bonded in a single-bond geometry to one Rh and one O atom. The B–O bond length is 1.37 Å. O is bonded in an L-shaped geometry to two equivalent B atoms.
DOI: 10.17188/1705248
title: Materials Data on Rb7NaSi8 by Materials Project

description: RbRb6NaSi8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of four rubidium molecules and one Rb6NaSi8 framework. In the Rb6NaSi8 framework, Rb1+ is bonded in a 6-coordinate geometry to six Si1- atoms. There are a spread of Rb–Si bond distances ranging from 3.54–3.82 Å. Na1+ is bonded in a 6-coordinate geometry to six equivalent Si1- atoms. All Na–Si bond lengths are 2.96 Å. There are two inequivalent Si1- sites. In the first Si1- site, Si1- is bonded in a 9-coordinate geometry to six equivalent Rb1+ and three equivalent Si1- atoms. All Si–Si bond lengths are 2.42 Å. In the second Si1- site, Si1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Na1+, and three Si1- atoms. Both Si–Si bond lengths are 2.48 Å.
DOI: 10.17188/1705249
title: Materials Data on Pr2Sn3 by Materials Project

description: Pr2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.78 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.81 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.24–3.63 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.16–3.64 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Pr and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.33 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Pr and two Sn atoms. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Pr and two Sn atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to six Pr and three Sn atoms.
DOI: 10.17188/1705250
title: Materials Data on Ca5As3O14 by Materials Project

description: Ca5As3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.97 Å. As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ca and one O atom to form OCa3O tetrahedra that share corners with three equivalent OCa3As tetrahedra and a faceface with one OCa3O tetrahedra. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourth O site, O is bonded to three Ca and one As atom to form distorted OCa3As tetrahedra that share corners with two equivalent OCa3O tetrahedra and edges with two equivalent OCa3As tetrahedra.
DOI: 10.17188/1705251
title: Materials Data on SrNd7Fe8(AsO)8 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: 10.17188/1705252
title: Materials Data on Sm3B(SO)3 by Materials Project

description: Sm3B(SO)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to six S2- and one O2- atom. There are a spread of Sm–S bond distances ranging from 2.82–2.89 Å. The Sm–O bond length is 2.44 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four O2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–2.94 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.56 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to six S2- and three O2- atoms. There are a spread of Sm–S bond distances ranging from 2.89–3.15 Å. There are a spread of Sm–O bond distances ranging from 2.49–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Sm3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom.
DOI: 10.17188/1705253
title: Materials Data on Na17(WO3)20 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: 10.17188/1705254
title: Materials Data on MnFeB by Materials Project

description: MnFeB is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to four equivalent B atoms. All Mn–B bond lengths are 2.18 Å. Fe is bonded in a 4-coordinate geometry to four equivalent B atoms. All Fe–B bond lengths are 2.16 Å. B is bonded in a 10-coordinate geometry to four equivalent Mn, four equivalent Fe, and two equivalent B atoms. Both B–B bond lengths are 2.10 Å.