cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709151
title: Materials Data on BaNaY2(PO4)2 by Materials Project

description: NaBaY2(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with six equivalent YO7 hexagonal pyramids. There are six shorter (2.67 Å) and six longer (3.11 Å) Ba–O bond lengths. Y3+ is bonded to seven O2- atoms to form YO7 hexagonal pyramids that share corners with six equivalent YO7 hexagonal pyramids, a cornercorner with one PO4 tetrahedra, edges with three equivalent PO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. There are one shorter (2.49 Å) and six longer (2.73 Å) Y–O bond lengths. P+3.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one YO7 hexagonal pyramid, edges with three equivalent BaO12 cuboctahedra, and edges with three equivalent YO7 hexagonal pyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Y3+, and one P+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, two equivalent Y3+, and one P+3.50+ atom.
DOI: 10.17188/1709153
title: Materials Data on Sm2SeOF2 by Materials Project

description: Sm2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.10 Å) and two longer (3.12 Å) Sm–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.34 Å) Sm–O bond lengths. The Sm–F bond length is 2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Sm–Se bond lengths are 3.13 Å. The Sm–O bond length is 2.33 Å. There are a spread of Sm–F bond distances ranging from 2.42–2.48 Å. Se2- is bonded in a 6-coordinate geometry to six Sm3+ atoms. O2- is bonded to four Sm3+ atoms to form distorted OSm4 tetrahedra that share corners with two equivalent OSm4 tetrahedra, corners with two equivalent FSm4 tetrahedra, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent FSm4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the second F1- site, F1- is bonded to four Sm3+ atoms to form distorted FSm4 tetrahedra that share corners with two equivalent OSm4 tetrahedra, corners with six equivalent FSm4 tetrahedra, and edges with two equivalent OSm4 tetrahedra.
DOI: 10.17188/1709154
title: Materials Data on MnAl2Ir by Materials Project

description: MnIrAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnIrAl2 ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Al atoms. Both Mn–Al bond lengths are 2.63 Å. Ir is bonded in a linear geometry to two equivalent Al atoms. Both Ir–Al bond lengths are 2.35 Å. Al is bonded in a linear geometry to one Mn and one Ir atom.
DOI: 10.17188/1709156
title: Materials Data on Co5RuO8 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: 10.17188/1709158
title: Materials Data on BiTeNO6 by Materials Project

description: Bi(TeO3)(NO3) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.87 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one N5+ atom.
DOI: 10.17188/1709159
title: Materials Data on CeZr2F11 by Materials Project

description: CeZr2F11 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.41 Å) and four longer (2.43 Å) Ce–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.07–2.13 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one Zr4+ atom.
DOI: 10.17188/1709160
title: Materials Data on Rb4Sn(SeO)4 by Materials Project

description: Rb4Sn(SeO)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–2.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–2.98 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.15 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.22 Å. Sn4+ is bonded in a tetrahedral geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.51–2.71 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Sn4+ and one O2- atom. The Se–O bond length is 2.05 Å. In the second Se site, Se is bonded in a distorted single-bond geometry to one Sn4+ and one O2- atom. The Se–O bond length is 1.79 Å. In the third Se site, Se is bonded in a distorted single-bond geometry to one Sn4+ and one O2- atom. The Se–O bond length is 1.77 Å. In the fourth Se site, Se is bonded in a distorted single-bond geometry to one Sn4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Se, and one O2- atom. The O–O bond length is 1.44 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one Se atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Se atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one O2- atom.
DOI: 10.17188/1709161
title: Materials Data on DyPdPb by Materials Project

description: DyPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.09 Å) and one longer (3.15 Å) Dy–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.39 Å) Dy–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.85 Å. Pb is bonded in a distorted q6 geometry to six equivalent Dy and four Pd atoms.
DOI: 10.17188/1709162
title: Materials Data on SrLu by Materials Project

description: SrLu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Lu atoms to form SrSr6Lu6 cuboctahedra that share corners with eighteen equivalent SrSr6Lu6 cuboctahedra, edges with six equivalent SrSr6Lu6 cuboctahedra, edges with twelve equivalent LuSr6Lu6 cuboctahedra, faces with eight equivalent SrSr6Lu6 cuboctahedra, and faces with twelve equivalent LuSr6Lu6 cuboctahedra. All Sr–Sr bond lengths are 3.76 Å. All Sr–Lu bond lengths are 3.82 Å. Lu is bonded to six equivalent Sr and six equivalent Lu atoms to form LuSr6Lu6 cuboctahedra that share corners with eighteen equivalent LuSr6Lu6 cuboctahedra, edges with six equivalent LuSr6Lu6 cuboctahedra, edges with twelve equivalent SrSr6Lu6 cuboctahedra, faces with eight equivalent LuSr6Lu6 cuboctahedra, and faces with twelve equivalent SrSr6Lu6 cuboctahedra. All Lu–Lu bond lengths are 3.76 Å.
DOI: 10.17188/1709163
title: Materials Data on Nd2CdCu2 by Materials Project

description: Nd2Cu2Cd crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are four shorter (3.02 Å) and two longer (3.08 Å) Nd–Cu bond lengths. All Nd–Cd bond lengths are 3.42 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Nd, two equivalent Cu, and one Cd atom. Both Cu–Cu bond lengths are 2.55 Å. The Cu–Cd bond length is 2.96 Å. Cd is bonded in a distorted q6 geometry to eight equivalent Nd and two equivalent Cu atoms.
DOI: 10.17188/1709164
title: Materials Data on Ca6Al7O16F by Materials Project

description: Ca6Al7O16F crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F square pyramids that share a cornercorner with one CaO4F square pyramid and corners with six AlO4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.44 Å) Ca–O bond lengths. The Ca–F bond length is 2.32 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CaO4F square pyramids and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three equivalent OCa3Al tetrahedra, corners with six OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. F1- is bonded in a linear geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1709165
title: Materials Data on Gd2NiB10 by Materials Project

description: Gd2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to two equivalent Ni and twenty B atoms. Both Gd–Ni bond lengths are 3.09 Å. There are a spread of Gd–B bond distances ranging from 2.85–2.98 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Gd and eight B atoms. There are a spread of Ni–B bond distances ranging from 2.09–2.13 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Gd, one Ni, and four B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Gd and five B atoms. There are a spread of B–B bond distances ranging from 1.66–1.74 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Gd, one Ni, and four B atoms. Both B–B bond lengths are 1.76 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four equivalent Gd, one Ni, and four B atoms. The B–B bond length is 1.66 Å.
DOI: 10.17188/1709166
title: Materials Data on Er(GaFe)6 by Materials Project

description: ErFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.17 Å) and four longer (3.34 Å) Er–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.28 Å) Er–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, six Fe, and four equivalent Ga atoms to form distorted FeEr2Ga4Fe6 cuboctahedra that share corners with four equivalent GaEr2Ga6Fe4 cuboctahedra, corners with fourteen FeEr2Ga4Fe6 cuboctahedra, edges with four equivalent FeEr2Ga6Fe4 cuboctahedra, edges with four equivalent GaEr2Ga6Fe4 cuboctahedra, faces with four equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with ten FeEr2Ga4Fe6 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.60 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Ga atoms to form distorted FeEr2Ga6Fe4 cuboctahedra that share corners with four equivalent GaEr2Ga6Fe4 cuboctahedra, corners with fourteen FeEr2Ga4Fe6 cuboctahedra, edges with two equivalent GaEr2Ga6Fe4 cuboctahedra, edges with five FeEr2Ga4Fe6 cuboctahedra, faces with four equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with eleven FeEr2Ga4Fe6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.59–2.94 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Er, four equivalent Fe, and six Ga atoms to form GaEr2Ga6Fe4 cuboctahedra that share corners with six equivalent GaEr2Ga6Fe4 cuboctahedra, corners with twelve FeEr2Ga4Fe6 cuboctahedra, edges with eight FeEr2Ga4Fe6 cuboctahedra, faces with two equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with twelve FeEr2Ga4Fe6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Er, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.59 Å.
DOI: 10.17188/1709167
title: Materials Data on Mn3(OF2)2 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: 10.17188/1709168
title: Materials Data on Li2Mn3CoO8 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: 10.17188/1709171
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1709172
title: Materials Data on Mn3AgAs3(HO6)2 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: 10.17188/1709173
title: Materials Data on LiTm2Ga by Materials Project

description: LiTm2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. All Li–Tm bond lengths are 3.08 Å. Tm is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Tm–Ga bond lengths are 3.08 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1709174
title: Materials Data on ReRhN5Cl7 by Materials Project

description: ReCl6RhNCl(N2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four hexachlororhenium molecules, and four RhNCl clusters. In each RhNCl cluster, Rh3+ is bonded in a single-bond geometry to one N+0.20+ and one Cl1- atom. The Rh–N bond length is 1.70 Å. The Rh–Cl bond length is 2.68 Å. N+0.20+ is bonded in a single-bond geometry to one Rh3+ atom. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.
DOI: 10.17188/1709177
title: Materials Data on HfCoN2 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: 10.17188/1709178
title: Materials Data on Li4Ti2Nb3Ni3O16 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: 10.17188/1709179
title: Materials Data on Cu(NiO2)2 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: 10.17188/1709180
title: Materials Data on CoPdN5Cl5O by Materials Project

description: CoPdN3OCl5N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two CoPdN3OCl5 ribbons oriented in the (0, 1, 0) direction. In each CoPdN3OCl5 ribbon, Co2+ is bonded in a distorted bent 120 degrees geometry to three N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.70–2.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Pd–Cl bond lengths. In the second Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.35 Å) Pd–Cl bond lengths. There are three inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 150 degrees geometry to one Co2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.20+ site, N+0.20+ is bonded in a 3-coordinate geometry to one Co2+ and two Cl1- atoms. There is one shorter (1.70 Å) and one longer (1.91 Å) N–Cl bond length. In the third N+0.20+ site, N+0.20+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.62 Å. O2- is bonded in a single-bond geometry to one N+0.20+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Pd4+ and one N+0.20+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Pd4+ and one N+0.20+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd4+ atom.
DOI: 10.17188/1709181
title: Materials Data on LiVP2O7 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: 10.17188/1709182
title: Materials Data on LiCNO by Materials Project

description: Li(OCN) crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to three equivalent N3- and three equivalent O2- atoms to form edge-sharing LiN3O3 octahedra. All Li–N bond lengths are 2.18 Å. All Li–O bond lengths are 2.28 Å. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.23 Å. N3- is bonded to three equivalent Li1+ and one C4+ atom to form distorted corner-sharing NLi3C tetrahedra. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1709183
title: Materials Data on Ge19(SbBr)4 by Materials Project

description: Ge19Sb4(Br)4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one Ge19Sb4 framework. In the Ge19Sb4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ge and one Sb atom to form GeGe3Sb tetrahedra that share corners with three equivalent SbGe4 tetrahedra and corners with nine GeGe4 tetrahedra. All Ge–Ge bond lengths are 2.48 Å. The Ge–Sb bond length is 2.64 Å. In the second Ge site, Ge is bonded to three Ge and one Sb atom to form GeGe3Sb tetrahedra that share corners with two equivalent SbGe4 tetrahedra and corners with ten GeGe3Sb tetrahedra. Both Ge–Ge bond lengths are 2.52 Å. The Ge–Sb bond length is 2.68 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent SbGe4 tetrahedra and corners with eight GeGe3Sb tetrahedra. Sb is bonded to four Ge atoms to form SbGe4 tetrahedra that share corners with twelve GeGe3Sb tetrahedra.