cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272967
title: Materials Data on YbTm3 by Materials Project

description: YbTm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Tm atoms to form YbTm12 cuboctahedra that share corners with four equivalent YbTm12 cuboctahedra, corners with eight equivalent TmYb4Tm8 cuboctahedra, edges with eight equivalent YbTm12 cuboctahedra, edges with sixteen equivalent TmYb4Tm8 cuboctahedra, faces with four equivalent YbTm12 cuboctahedra, and faces with fourteen TmYb4Tm8 cuboctahedra. There are four shorter (3.53 Å) and eight longer (3.55 Å) Yb–Tm bond lengths. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Yb and eight Tm atoms to form TmYb4Tm8 cuboctahedra that share corners with twelve equivalent TmYb4Tm8 cuboctahedra, edges with eight equivalent YbTm12 cuboctahedra, edges with sixteen TmYb4Tm8 cuboctahedra, faces with four equivalent YbTm12 cuboctahedra, and faces with fourteen TmYb4Tm8 cuboctahedra. There are four shorter (3.53 Å) and four longer (3.55 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to four equivalent Yb and eight equivalent Tm atoms to form TmYb4Tm8 cuboctahedra that share corners with four equivalent TmYb4Tm8 cuboctahedra, corners with eight equivalent YbTm12 cuboctahedra, edges with twenty-four TmYb4Tm8 cuboctahedra, faces with six equivalent YbTm12 cuboctahedra, and faces with twelve TmYb4Tm8 cuboctahedra.
DOI: 10.17188/1272968
title: Materials Data on V3O5F (SG:1) 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: 10.17188/1272970
title: Materials Data on Y(BH4)3 by Materials Project

description: Y(BH4)3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Y3+ is bonded in a distorted q6 geometry to twelve H+0.50+ atoms. There are a spread of Y–H bond distances ranging from 2.28–2.35 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1272971
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. All C–Si bond lengths are 1.89 Å. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1272972
title: Materials Data on Co2H34N12Cl3O10 (SG:58) 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: 10.17188/1272973
title: Materials Data on HgH16(Br3N2)2 by Materials Project

description: (NH4)4HgBr6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of eight ammonium molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.58–3.29 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1272974
title: Materials Data on Cu2GeP2(H5O7)2 by Materials Project

description: Cu2GeP2(H5O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one GeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent CuO5 square pyramids and corners with four equivalent PO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.88–1.94 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge4+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Ge4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ge4+ and one P5+ atom.
DOI: 10.17188/1272975
title: Materials Data on Hf2Al3C4 by Materials Project

description: Hf2Al3C4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six C atoms to form HfC6 octahedra that share corners with three equivalent HfC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine equivalent HfC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.46 Å) Hf–C bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four C atoms to form AlC4 tetrahedra that share corners with three equivalent HfC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent HfC6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are one shorter (2.03 Å) and three longer (2.05 Å) Al–C bond lengths. In the second Al site, Al is bonded in a trigonal planar geometry to three equivalent C atoms. All Al–C bond lengths are 1.93 Å. There are three inequivalent C sites. In the first C site, C is bonded to three equivalent Hf and three equivalent Al atoms to form distorted CHf3Al3 octahedra that share corners with three equivalent CHf6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CHf3Al3 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second C site, C is bonded to five Al atoms to form CAl5 trigonal bipyramids that share corners with six equivalent CHf3Al3 octahedra and corners with six equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 70°. In the third C site, C is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing CHf6 octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1272976
title: Materials Data on HgH8C2Br3N by Materials Project

description: HgBr3CH3CH3NH2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two methane molecules; two methylammonium molecules; and one HgBr3 ribbon oriented in the (0, 1, 0) direction. In the HgBr3 ribbon, Hg2+ is bonded to five Br1- atoms to form a mixture of distorted edge and corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.54–3.28 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Hg2+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1272977
title: Materials Data on ZnH3CNO3 by Materials Project

description: Zn(NH3)(CO3) crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Zn–N bond length is 2.03 Å. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom.
DOI: 10.17188/1272978
title: Materials Data on HgH16(Br3N2)2 by Materials Project

description: (NH4)4HgBr6 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and two HgBr6 clusters. In each HgBr6 cluster, Hg2+ is bonded in a distorted octahedral geometry to six Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.58–3.24 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1272979
title: Materials Data on B12W by Materials Project

description: WB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W6+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All W–B bond lengths are 2.72 Å. B+0.50- is bonded in a 5-coordinate geometry to two equivalent W6+ and five equivalent B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.77 Å) B–B bond length.
DOI: 10.17188/1272980
title: Materials Data on Ho4InIr by Materials Project

description: Ho4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Ho–Ir bond lengths are 3.45 Å. Both Ho–In bond lengths are 3.23 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Ho–Ir bond lengths are 2.84 Å. All Ho–In bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Ho–Ir bond lengths are 2.80 Å. Both Ho–In bond lengths are 3.47 Å. Ir is bonded in a 6-coordinate geometry to nine Ho atoms. In is bonded in a 12-coordinate geometry to nine Ho and three equivalent In atoms. All In–In bond lengths are 3.20 Å.
DOI: 10.17188/1272981
title: Materials Data on CsTiCu3Se4 by Materials Project

description: CsCu3TiSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.93 Å. Ti4+ is bonded to four Se2- atoms to form TiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four CuSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.36–2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent TiSe4 tetrahedra, corners with six CuSe4 tetrahedra, an edgeedge with one TiSe4 tetrahedra, and edges with three CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent TiSe4 tetrahedra, and edges with two equivalent CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, one Ti4+, and three Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to one Cs1+, one Ti4+, and five Cu1+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Ti4+, and one Cu1+ atom.
DOI: 10.17188/1272982
title: Materials Data on Co3P2H2O9 (SG:14) 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: 10.17188/1272983
title: Materials Data on Tb4InIr by Materials Project

description: Tb4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Tb–Ir bond lengths are 2.86 Å. All Tb–In bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Tb–Ir bond lengths are 2.83 Å. Both Tb–In bond lengths are 3.49 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Tb–Ir bond lengths are 3.48 Å. Both Tb–In bond lengths are 3.27 Å. Ir is bonded in a 6-coordinate geometry to nine Tb atoms. In is bonded in a 12-coordinate geometry to nine Tb and three equivalent In atoms. All In–In bond lengths are 3.21 Å.
DOI: 10.17188/1272985
title: Materials Data on K by Materials Project

description: K is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to twelve K atoms to form a mixture of corner, edge, and face-sharing KK12 cuboctahedra. There are six shorter (4.69 Å) and six longer (4.71 Å) K–K bond lengths. In the second K site, K is bonded to twelve K atoms to form a mixture of corner, edge, and face-sharing KK12 cuboctahedra. All K–K bond lengths are 4.71 Å.
DOI: 10.17188/1272986
title: Materials Data on LiCdBO3 by Materials Project

description: LiCdBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six equivalent CdO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent CdO5 trigonal bipyramids. There are one shorter (2.25 Å) and four longer (2.32 Å) Cd–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cd2+, and one B3+ atom to form distorted corner-sharing OLi2CdB tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cd2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cd2+, and one B3+ atom.
DOI: 10.17188/1272987
title: Materials Data on BeH8(NF2)2 by Materials Project

description: (NH4)2BeF4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonium molecules and four BeNH4F4 clusters. In each BeNH4F4 cluster, Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) Be–F bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Be2+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1272988
title: Materials Data on Zn(BH4)2 by Materials Project

description: Zn(BH4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of one Zn(BH4)2 sheet oriented in the (0, 1, 0) direction. Zn2+ is bonded in a 6-coordinate geometry to eight H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.88–2.22 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.26 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1272989
title: Materials Data on Fe2C by Materials Project

description: Fe2C crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Fe2C sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 2.14 Å. C4- is bonded in a hexagonal planar geometry to six equivalent Fe2+ atoms.
DOI: 10.17188/1272990
title: Materials Data on Hg2NO4 by Materials Project

description: HgHgONO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four nitric acid molecules and one HgHgO sheet oriented in the (1, 0, 0) direction. In the HgHgO sheet, there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.11 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 1-coordinate geometry to two equivalent O2- atoms. There are one shorter (2.20 Å) and one longer (3.02 Å) Hg–O bond lengths. O2- is bonded to four Hg+1.50+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra.
DOI: 10.17188/1272991
title: Materials Data on Sr6Ge5N2 by Materials Project

description: Sr6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to four Ge and two equivalent N atoms. There are a spread of Sr–Ge bond distances ranging from 3.37–3.60 Å. Both Sr–N bond lengths are 2.75 Å. In the second Sr site, Sr is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Sr–Ge bond distances ranging from 3.27–3.47 Å. The Sr–N bond length is 2.45 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.53 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Sr–Ge bond lengths are 3.65 Å. All Sr–N bond lengths are 2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted water-like geometry to one Sr and two equivalent N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedral tilt angles are 52°.