cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730741
title: Materials Data on NbTe4Cl4O by Materials Project

description: NbOCl4(Te)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of sixteen tellurium molecules and two NbOCl4 ribbons oriented in the (1, 0, 0) direction. In each NbOCl4 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.38–2.44 Å. In the second Nb2+ site, Nb2+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. There are one shorter (1.77 Å) and one longer (2.30 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.39–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb2+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom.
DOI: 10.17188/1730742
title: Materials Data on Na2LiFePCO7 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: 10.17188/1730743
title: Materials Data on Li3V2O6 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: 10.17188/1730745
title: Materials Data on AlSiPH9C3NCl6 by Materials Project

description: AlSiC3PNH9Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight AlSiC3PNH9Cl6 clusters. Al3+ is bonded to one N3- and three Cl1- atoms to form AlNCl3 tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one PNCl3 tetrahedra. The Al–N bond length is 1.97 Å. All Al–Cl bond lengths are 2.15 Å. Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and a cornercorner with one PNCl3 tetrahedra. There is one shorter (1.86 Å) and two longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.87 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded to one N3- and three Cl1- atoms to form PNCl3 tetrahedra that share a cornercorner with one AlNCl3 tetrahedra and a cornercorner with one SiC3N tetrahedra. The P–N bond length is 1.58 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.01 Å. N3- is bonded in a trigonal planar geometry to one Al3+, one Si4+, and one P5+ atom. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1730746
title: Materials Data on Ti2FeCo by Materials Project

description: (CoFe)Ti2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All Ti–Fe bond lengths are 2.57 Å. All Ti–Co bond lengths are 2.57 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1730747
title: Materials Data on GaSiC4N by Materials Project

description: GaSiC4N crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to one C1- and two N3- atoms. The Ga–C bond length is 1.90 Å. There is one shorter (1.88 Å) and one longer (1.95 Å) Ga–N bond length. In the second Ga3+ site, Ga3+ is bonded to one C1- and three N3- atoms to form GaCN3 trigonal pyramids that share a cornercorner with one SiC3N tetrahedra and an edgeedge with one GaCN3 trigonal pyramid. The Ga–C bond length is 2.01 Å. There are two shorter (1.95 Å) and one longer (2.23 Å) Ga–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C1- and one N3- atom to form distorted SiC3N tetrahedra that share a cornercorner with one GaCN3 trigonal pyramid. There are a spread of Si–C bond distances ranging from 1.85–1.93 Å. The Si–N bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a 4-coordinate geometry to three C1- and one N3- atom. There is one shorter (1.82 Å) and two longer (1.83 Å) Si–C bond length. The Si–N bond length is 1.71 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted trigonal planar geometry to one Ga3+, one Si4+, and one C1- atom. The C–C bond length is 1.35 Å. In the second C1- site, C1- is bonded in a 3-coordinate geometry to one Ga3+, one Si4+, and one C1- atom. The C–C bond length is 1.36 Å. In the third C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.44 Å. In the fourth C1- site, C1- is bonded in a 3-coordinate geometry to three C1- atoms. There is one shorter (1.39 Å) and one longer (1.57 Å) C–C bond length. In the fifth C1- site, C1- is bonded in a distorted T-shaped geometry to one Si4+ and two equivalent C1- atoms. In the sixth C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.41 Å) and one longer (1.50 Å) C–C bond length. In the seventh C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.42 Å. In the eighth C1- site, C1- is bonded in a 2-coordinate geometry to three C1- atoms. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ga3+ and one Si4+ atom. In the second N3- site, N3- is bonded to three Ga3+ and one Si4+ atom to form edge-sharing NGa3Si trigonal pyramids.
DOI: 10.17188/1730748
title: Materials Data on CeSmZn2 by Materials Project

description: SmCeZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Sm–Zn bond lengths are 3.19 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.19 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Ce atoms.
DOI: 10.17188/1730749
title: Materials Data on CeAlCo4 by Materials Project

description: CeCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (2.94 Å) and twelve longer (3.20 Å) Ce–Co bond lengths. All Ce–Al bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ce, six equivalent Co, and three equivalent Al atoms to form CoCe3Al3Co6 cuboctahedra that share corners with nine equivalent AlCe3Co9 cuboctahedra, corners with twelve equivalent CoCe4Al2Co6 cuboctahedra, edges with six equivalent CoCe3Al3Co6 cuboctahedra, faces with three equivalent AlCe3Co9 cuboctahedra, and faces with twenty CoCe3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Al bond lengths are 2.94 Å. In the second Co site, Co is bonded to four equivalent Ce, six Co, and two equivalent Al atoms to form distorted CoCe4Al2Co6 cuboctahedra that share corners with four equivalent AlCe3Co9 cuboctahedra, corners with twenty CoCe3Al3Co6 cuboctahedra, edges with ten equivalent CoCe4Al2Co6 cuboctahedra, faces with six equivalent AlCe3Co9 cuboctahedra, and faces with sixteen CoCe3Al3Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.60 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.44 Å. Al is bonded to three equivalent Ce and nine Co atoms to form distorted AlCe3Co9 cuboctahedra that share corners with twenty-one CoCe3Al3Co6 cuboctahedra, edges with six equivalent AlCe3Co9 cuboctahedra, faces with two equivalent AlCe3Co9 cuboctahedra, and faces with twenty-one CoCe3Al3Co6 cuboctahedra.
DOI: 10.17188/1730750
title: Materials Data on SrNd3Fe4(AsO)4 by Materials Project

description: SrNd3Fe4(AsO)4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Sr–As bond lengths are 3.46 Å. All Sr–O bond lengths are 2.46 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent O2- atoms. All Nd–As bond lengths are 3.54 Å. All Nd–O bond lengths are 2.30 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four As3- and four equivalent O2- atoms. All Nd–As bond lengths are 3.52 Å. All Nd–O bond lengths are 2.32 Å. Fe+2.25+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.62 Å) Fe–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Fe+2.25+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Fe+2.25+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and four equivalent Fe+2.25+ atoms. O2- is bonded to one Sr2+ and three Nd3+ atoms to form a mixture of corner and edge-sharing OSrNd3 tetrahedra.
DOI: 10.17188/1730751
title: Materials Data on KInN 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: 10.17188/1730752
title: Materials Data on Rb2AsAuF6 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: 10.17188/1730753
title: Materials Data on Eu(ClO2)3 by Materials Project

description: Eu(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Eu–O bond distances ranging from 2.43–2.72 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Eu and one Cl atom. The O–Cl bond length is 1.66 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Eu and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Eu and one Cl atom. The O–Cl bond length is 1.54 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1730755
title: Materials Data on CsHfCu3Se4 by Materials Project

description: CsHfCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent Se2- atoms to form CsSe4 tetrahedra that share corners with four equivalent HfSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Cs–Se bond lengths are 3.10 Å. Hf4+ is bonded to four equivalent Se2- atoms to form HfSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Hf–Se bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CsSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent HfSe4 tetrahedra. All Cu–Se bond lengths are 2.69 Å. Se2- is bonded to one Cs1+, one Hf4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsHfCu3 trigonal bipyramids.
DOI: 10.17188/1730756
title: Materials Data on Cr4OF11 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: 10.17188/1730757
title: Materials Data on Sm(SeO4)2 by Materials Project

description: Sm(SeO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Sm(SeO3)2 framework. In the Sm(SeO3)2 framework, Sm is bonded to seven O atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se site, Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.69–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom.
DOI: 10.17188/1730758
title: Materials Data on Ca(NO5)2 by Materials Project

description: (CaN2O9)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules and two CaN2O9 clusters. In each CaN2O9 cluster, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.84 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.30 Å) and one longer (1.31 Å) O–O bond length. In the third O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Ca and one N atom. In the fifth O site, O is bonded in an L-shaped geometry to one Ca and one N atom. In the sixth O site, O is bonded in a water-like geometry to one Ca and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ca and one N atom. In the ninth O site, O is bonded in a water-like geometry to one Ca and one N atom.
DOI: 10.17188/1730760
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.93 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Mg and three equivalent Si atoms. All Si–Si bond lengths are 2.50 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Mg and four Si atoms. The Si–Si bond length is 2.58 Å.
DOI: 10.17188/1730761
title: Materials Data on Mg2V3InS8 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: 10.17188/1730762
title: Materials Data on Sr2TiMnO6 by Materials Project

description: Sr2TiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. All Sr–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Mn4+ atom.
DOI: 10.17188/1730764
title: Materials Data on U(N2O7)2 by Materials Project

description: U(NO6)2(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules and two U(NO6)2 clusters. In each U(NO6)2 cluster, U is bonded in a distorted octahedral geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.81–2.53 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.19 Å) and one longer (1.49 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and one O atom. The O–O bond length is 1.40 Å. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a distorted water-like geometry to one N and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1730765
title: Materials Data on Li3Mn2Fe(BO3)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: 10.17188/1730766
title: Materials Data on Pr by Materials Project

description: Pr is Copper-like structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.65–3.74 Å.
DOI: 10.17188/1730767
title: Materials Data on LiZr4(NCl)4 by Materials Project

description: LiCl2(Zr2N2Cl)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LiCl2 sheets oriented in the (0, 0, 1) direction and six Zr2N2Cl sheets oriented in the (0, 0, 1) direction. In each LiCl2 sheet, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.56 Å. Cl1- is bonded in a 6-coordinate geometry to three equivalent Li1+ atoms. In each Zr2N2Cl sheet, there are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to four N3- atoms to form distorted corner-sharing ZrN4 trigonal pyramids. There are one shorter (2.08 Å) and three longer (2.14 Å) Zr–N bond lengths. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a 7-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing NZr4 trigonal pyramids. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.75+ atoms.