cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654254
title: Materials Data on Zn3P4H20C4(NO6)2 by Materials Project

description: Zn3P4(HO3)4((CH3)2NH2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight dimethylazanium molecules and one Zn3P4(HO3)4 framework. In the Zn3P4(HO3)4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three ZnO4 tetrahedra. The P–H bond length is 1.42 Å. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three ZnO4 tetrahedra. The P–H bond length is 1.42 Å. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1654255
title: Materials Data on Ca2Mg by Materials Project

description: Ca2Mg is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Ca2Mg sheets oriented in the (0, 0, 1) direction. Ca is bonded to three equivalent Mg atoms to form a mixture of distorted corner and face-sharing CaMg3 cuboctahedra. All Ca–Mg bond lengths are 3.53 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Ca atoms.
DOI: 10.17188/1654256
title: Materials Data on NaMg14Al by Materials Project

description: NaMg14Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with six equivalent NaMg12 cuboctahedra, corners with twelve equivalent MgMg10Al2 cuboctahedra, edges with eighteen MgNa2Mg10 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgNa2Mg10 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.25 Å) Na–Mg bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with sixteen MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.21 Å. Both Mg–Al bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. In the third Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. In the fourth Mg site, Mg is bonded to one Na, ten Mg, and one Al atom to form distorted MgNaMg10Al cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent NaMg12 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with fourteen MgMg10Al2 cuboctahedra, a faceface with one NaMg12 cuboctahedra, a faceface with one AlMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. The Mg–Al bond length is 3.14 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with three equivalent NaMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with fourteen MgMg10Al2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with eighteen MgMg10Al2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, and faces with eighteen MgMg10Al2 cuboctahedra.
DOI: 10.17188/1654258
title: Materials Data on Na3WN2 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: 10.17188/1654259
title: Materials Data on DyU2S3O2 by Materials Project

description: U2DyS3O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+3.50+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 2.95 Å. All U–O bond lengths are 2.33 Å. Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.69 Å) and two longer (2.74 Å) Dy–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U+3.50+ and one Dy3+ atom. In the second S2- site, S2- is bonded in a square co-planar geometry to four equivalent Dy3+ atoms. O2- is bonded to four equivalent U+3.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1654260
title: Materials Data on NbCo3 by Materials Project

description: NbCo3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are one shorter (2.84 Å) and three longer (2.93 Å) Nb–Nb bond lengths. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 2.93 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to one Nb and fifteen Co atoms. The Nb–Nb bond length is 2.94 Å. There are a spread of Nb–Co bond distances ranging from 2.68–2.90 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. There are a spread of Nb–Co bond distances ranging from 2.76–2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to five Nb and seven Co atoms to form distorted CoNb5Co7 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.31–2.81 Å. In the second Co site, Co is bonded to two equivalent Nb and ten Co atoms to form distorted CoNb2Co10 cuboctahedra that share corners with eighteen CoNb5Co7 cuboctahedra, edges with six CoNb2Co10 cuboctahedra, and faces with eighteen CoNb5Co7 cuboctahedra. There are six shorter (2.37 Å) and four longer (2.72 Å) Co–Co bond lengths. In the third Co site, Co is bonded to six Nb and six Co atoms to form a mixture of corner, edge, and face-sharing CoNb6Co6 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Nb and nine Co atoms to form distorted CoNb3Co9 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb3Co9 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. All Co–Co bond lengths are 2.79 Å. In the fifth Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with fifteen CoNb5Co7 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with nineteen CoNb5Co7 cuboctahedra. In the sixth Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. All Co–Nb bond lengths are 2.90 Å. The Co–Co bond length is 2.70 Å. In the seventh Co site, Co is bonded in a 3-coordinate geometry to three equivalent Nb and thirteen Co atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) Co–Co bond lengths.
DOI: 10.17188/1654261
title: Materials Data on U2V2NiO16 by Materials Project

description: U2V2NiO16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of U–O bond distances ranging from 1.81–2.36 Å. V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–1.94 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.76–2.10 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent U and one V atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent U and one V atom. In the fifth O site, O is bonded in a single-bond geometry to one Ni atom. In the sixth O site, O is bonded in a linear geometry to one U and one Ni atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one U and two equivalent V atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1654262
title: Materials Data on LiFeP2O7 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: 10.17188/1654263
title: Materials Data on Li2MnF6 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: 10.17188/1654264
title: Materials Data on VO2 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: 10.17188/1654265
title: Materials Data on ZnFeAs4(Pb2O9)2 by Materials Project

description: FeZnAs4(Pb2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four AsO4 tetrahedra, and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 1.82–2.06 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four AsO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with six AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Pb–O bond distances ranging from 2.39–2.89 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.78 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one ZnO6 octahedra, and corners with three equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Pb3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, two Pb3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+, two Pb3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Zn2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+, one Zn2+, and one Pb3+ atom.
DOI: 10.17188/1654266
title: Materials Data on La2EuO4 by Materials Project

description: EuLa2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu2+ is bonded to four equivalent O2- atoms to form EuO4 tetrahedra that share corners with twelve equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Eu–O bond lengths are 2.46 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent EuO4 tetrahedra and edges with six equivalent LaO6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) La–O bond lengths. O2- is bonded to one Eu2+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3Eu trigonal pyramids.
DOI: 10.17188/1654267
title: Materials Data on Sr2ZrCrO6 by Materials Project

description: Sr2CrZrO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent CrO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.86 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (1.95 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Cr4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr4+, and one Cr4+ atom.
DOI: 10.17188/1654268
title: Materials Data on Ce2Cu(NO)2 by Materials Project

description: Ce2Cu(NO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent O2- atoms. All Ce–N bond lengths are 2.58 Å. All Ce–O bond lengths are 2.35 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 1.95 Å. N3- is bonded to four equivalent Ce4+ and two equivalent Cu2+ atoms to form distorted NCe4Cu2 octahedra that share corners with two equivalent NCe4Cu2 octahedra, corners with twelve equivalent OCe4 tetrahedra, edges with two equivalent NCe4Cu2 octahedra, edges with two equivalent OCe4 tetrahedra, and faces with four equivalent NCe4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with twelve equivalent NCe4Cu2 octahedra, corners with four equivalent OCe4 tetrahedra, edges with two equivalent NCe4Cu2 octahedra, and edges with four equivalent OCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–69°.
DOI: 10.17188/1654269
title: Materials Data on Co2NiO4 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: 10.17188/1654270
title: Materials Data on Rb2ScAgF6 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: 10.17188/1654271
title: Materials Data on MgV3O8 by Materials Project

description: MgV3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with five VO4 tetrahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent VO6 octahedra, and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five VO4 tetrahedra, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mg2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms.
DOI: 10.17188/1654272
title: Materials Data on Li8VO6 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: 10.17188/1654273
title: Materials Data on Nb3Si by Materials Project

description: Nb3Si crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent Nb and two equivalent Si atoms. Both Nb–Nb bond lengths are 2.90 Å. Both Nb–Si bond lengths are 2.60 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. All Nb–Nb bond lengths are 2.91 Å. Si is bonded in a distorted square co-planar geometry to four equivalent Nb atoms.