cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700049
title: Materials Data on Y(AlC)3 by Materials Project

description: YAl3C3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y3+ is bonded to six C4- atoms to form YC6 octahedra that share corners with six AlC4 tetrahedra, edges with six equivalent YC6 octahedra, and edges with six AlC4 tetrahedra. There are three shorter (2.55 Å) and three longer (2.58 Å) Y–C bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YC6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are one shorter (2.01 Å) and three longer (2.11 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent YC6 octahedra, corners with seven AlC4 tetrahedra, and edges with three equivalent YC6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are one shorter (2.02 Å) and three longer (2.10 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.99 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Y3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to three equivalent Y3+ and three equivalent Al3+ atoms to form distorted CY3Al3 octahedra that share corners with three equivalent CAl5 trigonal bipyramids and edges with six equivalent CY3Al3 octahedra. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CY3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°.
DOI: 10.17188/1700050
title: Materials Data on SrH18Cl2O17 by Materials Project

description: SrH14O15Cl2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight water molecules and four SrH14O15Cl2 clusters. In each SrH14O15Cl2 cluster, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.77 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. In the second O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a water-like geometry to one Sr and two equivalent H atoms. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1700051
title: Materials Data on Li9Co3P8O29 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: 10.17188/1700052
title: Materials Data on LuNiGe3 by Materials Project

description: LuNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Lu is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Lu–Ni bond lengths are 3.13 Å. There are a spread of Lu–Ge bond distances ranging from 3.06–3.18 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Lu and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.27–2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Lu, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Ni, and five Ge atoms. There are one shorter (2.47 Å) and four longer (2.87 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Lu, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.49 Å.
DOI: 10.17188/1700054
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ce4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.87–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted see-saw-like geometry to four equivalent Ce4+ atoms.
DOI: 10.17188/1700055
title: Materials Data on FeBiO3 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: 10.17188/1700056
title: Materials Data on SrNiP2O7 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: 10.17188/1700058
title: Materials Data on CuGe7N10 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: 10.17188/1700060
title: Materials Data on Gd(Ge2Rh3)2 by Materials Project

description: Gd(Rh3Ge2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Rh and six equivalent Ge atoms to form face-sharing GdGe6Rh6 cuboctahedra. All Gd–Rh bond lengths are 3.16 Å. All Gd–Ge bond lengths are 3.13 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Gd and four Ge atoms. There are two shorter (2.48 Å) and two longer (2.56 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Gd and six Rh atoms.
DOI: 10.17188/1700063
title: Materials Data on Sr2YCoO6 by Materials Project

description: Sr2YCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent YO6 octahedra, and faces with four equivalent CoO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.90 Å) Sr–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.18 Å) and two longer (2.21 Å) Y–O bond lengths. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.77 Å) and four longer (1.91 Å) Co–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Y, and one Co atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr, one Y, and one Co atom.
DOI: 10.17188/1700064
title: Materials Data on Ti3Mn2Cr3O16 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: 10.17188/1700065
title: Materials Data on Gd4NiB13 by Materials Project

description: Gd4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Gd–B bond distances ranging from 2.58–2.91 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.20 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Gd3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.13 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Gd3+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.94 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Gd3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.82 Å.
DOI: 10.17188/1700066
title: Materials Data on V3(PO10)2 by Materials Project

description: V3(PO8)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four oxygen molecules and one V3(PO8)2 framework. In the V3(PO8)2 framework, there are two inequivalent V sites. In the first V site, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent PO4 tetrahedra. There is four shorter (1.83 Å) and two longer (2.00 Å) V–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three equivalent VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a linear geometry to one V and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one V atom. In the eighth O site, O is bonded in a single-bond geometry to one V atom.
DOI: 10.17188/1700067
title: Materials Data on KGdO3 by Materials Project

description: KGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent GdO6 octahedra. All K–O bond lengths are 3.15 Å. Gd is bonded to six equivalent O atoms to form GdO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.23 Å. O is bonded in a distorted linear geometry to four equivalent K and two equivalent Gd atoms.
DOI: 10.17188/1700068
title: Materials Data on IrRhBr6N5Cl by Materials Project

description: IrRhN5Br6Cl crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two IrRhN5Br6Cl ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Ir–Br bond distances ranging from 2.44–2.57 Å. In the second Ir5+ site, Ir5+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Ir–Br bond distances ranging from 2.45–2.55 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded in a 6-coordinate geometry to five N+1.40- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.73–2.07 Å. The Rh–Cl bond length is 2.53 Å. In the second Rh3+ site, Rh3+ is bonded in a tetrahedral geometry to four N+1.40- atoms. There are a spread of Rh–N bond distances ranging from 1.74–2.04 Å. There are seven inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Rh3+ atom. In the second N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to one Rh3+ and one Br atom. The N–Br bond length is 1.91 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Rh3+ and one Br atom. The N–Br bond length is 2.40 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Rh3+ and two equivalent Br atoms. Both N–Br bond lengths are 1.99 Å. In the fifth N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to two equivalent Br atoms. Both N–Br bond lengths are 1.93 Å. In the seventh N+1.40- site, N+1.40- is bonded in a bent 120 degrees geometry to one Rh3+ and one Cl1- atom. The N–Cl bond length is 1.64 Å. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the second Br site, Br is bonded in a bent 120 degrees geometry to one Ir5+ and one N+1.40- atom. In the third Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the fifth Br site, Br is bonded in a distorted trigonal non-coplanar geometry to one Ir5+ and two equivalent N+1.40- atoms. In the sixth Br site, Br is bonded in a single-bond geometry to one Ir5+ atom. In the seventh Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ atom. In the eighth Br site, Br is bonded in an L-shaped geometry to one Ir5+ and one N+1.40- atom. In the ninth Br site, Br is bonded in a distorted trigonal planar geometry to one Ir5+ and two equivalent N+1.40- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+1.40- atom.
DOI: 10.17188/1700069
title: Materials Data on NaCaNb3(BiO6)2 by Materials Project

description: CaNaBi2Nb3O12 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.81 Å) Na–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.71–2.80 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.90–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.92 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.95 Å) Bi–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1700070
title: Materials Data on Nb4AlN3 by Materials Project

description: Nb4AlN3 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six N atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. There are three shorter (2.21 Å) and three longer (2.24 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Nb–Al bond lengths are 2.83 Å. All Nb–N bond lengths are 2.23 Å. Al is bonded to six equivalent Nb and six equivalent Al atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent AlNb6Al6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb6Al6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with six equivalent AlNb6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–Al bond lengths are 3.01 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Nb atoms to form a mixture of corner, edge, and face-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with three equivalent AlNb6Al6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with three equivalent AlNb6Al6 cuboctahedra, edges with six equivalent NNb6 octahedra, and a faceface with one NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1700072
title: Materials Data on Ga4Si12H138C55S4 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: 10.17188/1700073
title: Materials Data on USnIr by Materials Project

description: UIrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Ir and six Sn atoms. There are four shorter (3.01 Å) and one longer (3.06 Å) U–Ir bond lengths. There are two shorter (3.17 Å) and four longer (3.36 Å) U–Sn bond lengths. In the second U site, U is bonded in a 11-coordinate geometry to five Ir and six Sn atoms. There are a spread of U–Ir bond distances ranging from 3.00–3.08 Å. There are two shorter (3.17 Å) and four longer (3.36 Å) U–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six U and three Sn atoms. All Ir–Sn bond lengths are 2.80 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three U and six Sn atoms. All Ir–Sn bond lengths are 2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six U and four Ir atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six U and four Ir atoms.
DOI: 10.17188/1700074
title: Materials Data on AmCl2 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: 10.17188/1700075
title: Materials Data on CsYbZnTe3 by Materials Project

description: CsYbZnTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.92–4.30 Å. Yb3+ is bonded to six Te2- atoms to form YbTe6 octahedra that share corners with two equivalent YbTe6 octahedra, edges with two equivalent YbTe6 octahedra, and edges with four equivalent ZnTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (3.13 Å) and four longer (3.14 Å) Yb–Te bond lengths. Zn2+ is bonded to four Te2- atoms to form ZnTe4 tetrahedra that share corners with two equivalent ZnTe4 tetrahedra and edges with four equivalent YbTe6 octahedra. There are two shorter (2.67 Å) and two longer (2.74 Å) Zn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Yb3+, and one Zn2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Yb3+, and two equivalent Zn2+ atoms.
DOI: 10.17188/1700076
title: Materials Data on U3N by Materials Project

description: U3N is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. U is bonded in a distorted square co-planar geometry to four equivalent N atoms. All U–N bond lengths are 2.85 Å. N is bonded to twelve equivalent U atoms to form a mixture of corner and face-sharing NU12 cuboctahedra.
DOI: 10.17188/1700077
title: Materials Data on Na by Materials Project

description: Na crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve equivalent Na atoms to form a mixture of face and edge-sharing NaNa12 cuboctahedra. All Na–Na bond lengths are 3.77 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Na atoms. Both Na–Na bond lengths are 3.37 Å.