cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192743
title: Materials Data on Ca(Al4Co)2 by Materials Project

description: CaCo2Al8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to thirteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.35–2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.34–2.56 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and three Al atoms. There are two shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two Co, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–2.84 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.03 Å. In the fifth Al site, Al is bonded in a distorted linear geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. All Al–Al bond lengths are 2.89 Å. In the sixth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and six Al atoms. There are one shorter (2.67 Å) and one longer (2.75 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and eight Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ca, two equivalent Co, and five Al atoms. The Al–Al bond length is 2.64 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Co and four Al atoms.
DOI: 10.17188/1192744
title: Materials Data on Ba(YTe2)2 by Materials Project

description: BaY2Te4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.57–3.76 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Y–Te bond distances ranging from 3.07–3.13 Å. In the second Y3+ site, Y3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing YTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Y–Te bond distances ranging from 3.07–3.15 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Y3 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Y3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Y3 square pyramids.
DOI: 10.17188/1192745
title: Materials Data on Sm2Cu(SeO3)4 by Materials Project

description: Sm2Cu(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.95 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Cu2+, and one Se4+ atom.
DOI: 10.15468/abwpaf
title: Molecular phylogeny of Diphtherophora de Man, 1880 (Nematoda: Diphtherophoridae), with description of a new species

description: This dataset contains the digitized treatments in Plazi based on the original journal article Ghaderi, Reza, Hesar, Abas Mokaram, Karegar, Akbar, Pereira, Tiago José (2020): Molecular phylogeny of Diphtherophora de Man, 1880 (Nematoda: Diphtherophoridae), with description of a new species. Zootaxa 4851 (2): 371-385, DOI: https://doi.org/10.11646/zootaxa.4851.2.10
DOI: 10.17188/1192746
title: Materials Data on Ca6GaN5 by Materials Project

description: Ca6GaN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six equivalent Ca2+ and one Ga3+ atom.
DOI: 10.17188/1192747
title: Materials Data on BaHo2CuO5 by Materials Project

description: Ho2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five HoO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Ho–O bond distances ranging from 2.27–2.39 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with four equivalent HoO7 pentagonal bipyramids, edges with three equivalent HoO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one HoO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Ho–O bond distances ranging from 2.29–2.38 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent HoO7 pentagonal bipyramids, edges with three HoO7 pentagonal bipyramids, and a faceface with one HoO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 2.00–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Ho3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Ho2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Ho3+, and one Cu2+ atom.
DOI: 10.17188/1192748
title: Materials Data on As2O5 by Materials Project

description: As2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two equivalent AsO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of As–O bond distances ranging from 1.82–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms.
DOI: 10.17188/1192749
title: Materials Data on Al13Ru4 by Materials Project

description: Al13Ru4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Ru–Al bond distances ranging from 2.55–2.88 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.52–2.74 Å. In the third Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.50–2.81 Å. In the fourth Ru site, Ru is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.48–2.76 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.44–2.68 Å. There are fifteen inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.59 Å. In the fourth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.70 Å. In the fifth Al site, Al is bonded in a linear geometry to two equivalent Ru atoms. In the sixth Al site, Al is bonded in a distorted bent 150 degrees geometry to two Ru and two Al atoms. There are one shorter (2.82 Å) and one longer (2.87 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.57–2.81 Å. In the eighth Al site, Al is bonded in a distorted linear geometry to two Ru and two Al atoms. There are one shorter (2.78 Å) and one longer (2.89 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. The Al–Al bond length is 2.61 Å. In the tenth Al site, Al is bonded in a 4-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to four Ru and seven Al atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the thirteenth Al site, Al is bonded in a 2-coordinate geometry to three Ru and one Al atom. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and one Al atom. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to three Ru and two Al atoms.
DOI: 10.17188/1192750
title: Materials Data on Ba2Ge2Te5 by Materials Project

description: Ba2Ge2Te5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.54–3.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–4.05 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a distorted trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.64–2.67 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.62–2.65 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and two Ge3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge3+ atom.
DOI: 10.17188/1192752
title: Materials Data on SnP2O7 by Materials Project

description: SnP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1192753
title: Materials Data on K2Zr3OF12 by Materials Project

description: K2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve F1- atoms to form face-sharing KF12 cuboctahedra. There are six shorter (2.74 Å) and six longer (3.15 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded to twelve F1- atoms to form distorted corner-sharing KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 66°. There are six shorter (2.75 Å) and six longer (3.10 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded to six F1- atoms to form a mixture of corner and face-sharing KF6 octahedra. There are three shorter (2.72 Å) and three longer (2.84 Å) K–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.09 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.24 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom.
DOI: 10.17188/1192754
title: Materials Data on KNa2(PO3)3 by Materials Project

description: KNa2(PO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.48 Å. 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 2.38–2.57 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Na1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one P5+ atom.
DOI: 10.17188/1192755
title: Materials Data on NaYSiO4 by Materials Project

description: NaYSiO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent YO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent YO6 pentagonal pyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. Y3+ is bonded to six O2- atoms to form YO6 pentagonal pyramids that share corners with four equivalent NaO6 octahedra, corners with four equivalent YO6 pentagonal pyramids, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YO6 pentagonal pyramids, edges with two equivalent NaO6 octahedra, and an edgeedge with one YO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Y3+, and one Si4+ atom.
DOI: 10.17188/1192756
title: Materials Data on Ca2VN3 by Materials Project

description: Ca2VN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with three equivalent VN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.43–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.45–2.82 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of V–N bond distances ranging from 1.76–1.88 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom.
DOI: 10.17188/1192757
title: Materials Data on Mn4Nb2Si5 by Materials Project

description: Nb2Mn4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nb2+ is bonded to six Si+2.40- atoms to form distorted NbSi6 octahedra that share corners with four equivalent NbSi6 octahedra, corners with six equivalent MnSi7 pentagonal bipyramids, edges with two equivalent NbSi6 octahedra, faces with two equivalent NbSi6 octahedra, and faces with four equivalent MnSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nb–Si bond distances ranging from 2.60–2.62 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to seven Si+2.40- atoms to form distorted MnSi7 pentagonal bipyramids that share corners with six equivalent NbSi6 octahedra, corners with six equivalent MnSi7 pentagonal bipyramids, edges with three equivalent MnSi7 pentagonal bipyramids, faces with four equivalent NbSi6 octahedra, and faces with two equivalent MnSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Mn–Si bond distances ranging from 2.46–2.90 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.81 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to two equivalent Nb2+, five Mn2+, and one Si+2.40- atom. The Si–Si bond length is 2.42 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nb2+ and five Mn2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight Mn2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.58 Å.