cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674916
title: Materials Data on HoCu5Sn by Materials Project

description: HoCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Ho–Cu bond distances ranging from 2.88–3.41 Å. There are two shorter (3.29 Å) and two longer (3.41 Å) Ho–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.50–2.59 Å. Both Cu–Sn bond lengths are 2.81 Å. In the second Cu site, Cu is bonded to three equivalent Ho, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuHo3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.57 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho, six Cu, and one Sn atom. The Cu–Cu bond length is 3.05 Å. The Cu–Sn bond length is 2.79 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Ho, five Cu, and three equivalent Sn atoms. There are one shorter (2.63 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Ho and ten Cu atoms.
DOI: 10.17188/1674917
title: Materials Data on SrAlIn by Materials Project

description: SrInAl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent In and six equivalent Al atoms. There are a spread of Sr–In bond distances ranging from 3.38–3.72 Å. There are a spread of Sr–Al bond distances ranging from 3.37–3.62 Å. In is bonded in a 10-coordinate geometry to six equivalent Sr, one In, and three equivalent Al atoms. The In–In bond length is 3.05 Å. There are two shorter (2.90 Å) and one longer (2.99 Å) In–Al bond lengths. Al is bonded in a 10-coordinate geometry to six equivalent Sr, three equivalent In, and one Al atom. The Al–Al bond length is 2.70 Å.
DOI: 10.17188/1674918
title: Materials Data on TiCrO3 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: 10.17188/1674919
title: Materials Data on Yb2TlZn by Materials Project

description: Yb2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Yb–Zn bond lengths are 3.23 Å. All Yb–Tl bond lengths are 3.23 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1674920
title: Materials Data on Mg6CuSn by Materials Project

description: Mg6CuSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Sn atoms to form distorted MgMg8Cu2Sn2 cuboctahedra that share corners with four equivalent CuMg10Sn2 cuboctahedra, corners with four equivalent SnMg10Cu2 cuboctahedra, corners with fourteen MgMg8Cu2Sn2 cuboctahedra, edges with two equivalent CuMg10Sn2 cuboctahedra, edges with two equivalent SnMg10Cu2 cuboctahedra, edges with four MgMg8Cu2Sn2 cuboctahedra, faces with two equivalent CuMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cu2 cuboctahedra, and faces with four equivalent MgMg8Cu2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are one shorter (3.11 Å) and one longer (3.13 Å) Mg–Cu bond lengths. There are one shorter (3.12 Å) and one longer (3.13 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Cu, and two equivalent Sn atoms. Both Mg–Cu bond lengths are 3.03 Å. Both Mg–Sn bond lengths are 3.10 Å. In the third Mg site, Mg is bonded to four equivalent Mg and two equivalent Cu atoms to form distorted MgMg4Cu2 cuboctahedra that share corners with four equivalent CuMg10Sn2 cuboctahedra, corners with eight equivalent MgMg8Cu2Sn2 cuboctahedra, edges with two equivalent CuMg10Sn2 cuboctahedra, edges with four equivalent MgMg8Cu2Sn2 cuboctahedra, edges with six equivalent SnMg10Cu2 cuboctahedra, and faces with two equivalent MgMg4Cu2 cuboctahedra. Both Mg–Cu bond lengths are 3.02 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Sn atoms. Both Mg–Sn bond lengths are 3.06 Å. Cu is bonded to ten Mg and two equivalent Sn atoms to form CuMg10Sn2 cuboctahedra that share corners with four equivalent SnMg10Cu2 cuboctahedra, corners with six equivalent CuMg10Sn2 cuboctahedra, corners with twelve MgMg8Cu2Sn2 cuboctahedra, edges with two equivalent SnMg10Cu2 cuboctahedra, edges with six MgMg8Cu2Sn2 cuboctahedra, faces with two equivalent CuMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cu2 cuboctahedra, and faces with four equivalent MgMg8Cu2Sn2 cuboctahedra. Both Cu–Sn bond lengths are 3.17 Å. Sn is bonded to ten Mg and two equivalent Cu atoms to form SnMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10Sn2 cuboctahedra, corners with six equivalent SnMg10Cu2 cuboctahedra, corners with eight equivalent MgMg8Cu2Sn2 cuboctahedra, edges with two equivalent CuMg10Sn2 cuboctahedra, edges with ten MgMg8Cu2Sn2 cuboctahedra, faces with two equivalent CuMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cu2 cuboctahedra, and faces with four equivalent MgMg8Cu2Sn2 cuboctahedra.
DOI: 10.17188/1674921
title: Materials Data on LiVFe(P2O7)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: 10.17188/1674922
title: Materials Data on BaYb3 by Materials Project

description: BaYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (3.87 Å) and six longer (4.47 Å) Ba–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.87 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Ba and eight equivalent Yb atoms.
DOI: 10.17188/1674923
title: Materials Data on NaMnAsO4 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: 10.17188/1674924
title: Materials Data on Fe2O3 by Materials Project

description: Fe2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe3+ atoms to form corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Fe3+ atoms.
DOI: 10.17188/1674925
title: Materials Data on Co5Se4(BrO6)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: 10.17188/1674928
title: Materials Data on AgClO4 by Materials Project

description: AgClO4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AgClO4 sheet oriented in the (1, 0, 0) direction. Ag is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.59–2.71 Å. There are three inequivalent O sites. In the first 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 second O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.49 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1674930
title: Materials Data on Lu2CoIr by Materials Project

description: Lu2IrCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Co atoms. All Lu–Ir bond lengths are 2.88 Å. All Lu–Co bond lengths are 2.88 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1674932
title: Materials Data on TiAlFeO5 by Materials Project

description: TiFeAlO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.28 Å. Al3+ is bonded to six O2- atoms to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, two equivalent Fe3+, and one Al3+ atom to form distorted OTiAlFe2 trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTi2AlFe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ti4+, one Fe3+, and one Al3+ atom to form distorted OTi2AlFe trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTiAlFe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+, one Fe3+, and two equivalent Al3+ atoms to form distorted OTiAl2Fe tetrahedra that share corners with two equivalent OTiAl2Fe tetrahedra, corners with two OTiAlFe2 trigonal pyramids, and edges with four OTiAlFe2 trigonal pyramids.
DOI: 10.17188/1674933
title: Materials Data on Sr2VCO3F5 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: 10.17188/1674935
title: Materials Data on In4As3P by Materials Project

description: In4As3P crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one phosphine molecule and one In4As3 framework. In the In4As3 framework, there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) In–As bond lengths. In the second In1+ site, In1+ is bonded to four As3- atoms to form corner-sharing InAs4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) In–As bond lengths. In the third In1+ site, In1+ is bonded in a water-like geometry to two equivalent As3- atoms. Both In–As bond lengths are 2.68 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four In1+ atoms to form corner-sharing AsIn4 tetrahedra. In the second As3- site, As3- is bonded to four In1+ atoms to form corner-sharing AsIn4 tetrahedra.
DOI: 10.17188/1675380
title: Materials Data on RbNa2AlF6 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: 10.17188/1675381
title: Materials Data on Dy4CrGa12 by Materials Project

description: Dy4CrGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent CrGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Dy–Ga bond lengths. Cr is bonded to six equivalent Ga atoms to form CrGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Cr–Ga bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Cr, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent CrGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–Ga bond lengths are 3.05 Å.
DOI: 10.17188/1675382
title: Materials Data on CaPO4 by Materials Project

description: CaPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and an edgeedge with one CaO7 pentagonal bipyramid. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom.
DOI: 10.17188/1675383
title: Materials Data on CsNiP by Materials Project

description: CsNiP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a rectangular see-saw-like geometry to four equivalent P3- atoms. There are two shorter (3.44 Å) and two longer (3.58 Å) Cs–P bond lengths. Ni2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Ni–P bond lengths are 2.11 Å. P3- is bonded to four equivalent Cs1+ and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing PCs4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–80°.
DOI: 10.17188/1675385
title: Materials Data on CaTlI3 by Materials Project

description: TlCaI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ca–I bond lengths are 3.17 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.52–3.99 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and three equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1675386
title: Materials Data on Ca2HgGe by Materials Project

description: Ca2HgGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2HgGe ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Hg and one Ge atom. The Ca–Hg bond length is 3.28 Å. The Ca–Ge bond length is 2.79 Å. Hg is bonded in a linear geometry to two equivalent Ca atoms. Ge is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1675387
title: Materials Data on Li2Sn(OF3)2 by Materials Project

description: Li2Sn(OF3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded to two equivalent O and four F atoms to form LiO2F4 octahedra that share corners with four equivalent SnF6 octahedra and edges with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. Both Li–O bond lengths are 2.14 Å. There are two shorter (1.98 Å) and two longer (2.09 Å) Li–F bond lengths. Sn is bonded to six F atoms to form SnF6 octahedra that share corners with eight equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are four shorter (1.99 Å) and two longer (2.03 Å) Sn–F bond lengths. O is bonded in a water-like geometry to two equivalent Li atoms. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Sn atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Sn atom.
DOI: 10.17188/1675391
title: Materials Data on HoTiFe11 by Materials Project

description: HoFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ho–Ti bond length is 3.16 Å. There are a spread of Ho–Fe bond distances ranging from 2.95–3.26 Å. Ti is bonded in a 1-coordinate geometry to one Ho and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, one Ti, and nine Fe atoms to form distorted FeHo2TiFe9 cuboctahedra that share corners with twelve FeHo2TiFe9 cuboctahedra, edges with five FeHo2Fe10 cuboctahedra, and faces with eight FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Ho and ten Fe atoms to form distorted FeHo2Fe10 cuboctahedra that share corners with eight equivalent FeHo2TiFe9 cuboctahedra, edges with six FeHo2Fe10 cuboctahedra, and faces with eight equivalent FeHo2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.59–2.70 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, two equivalent Ti, and eight Fe atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, one Ti, and nine Fe atoms. There are two shorter (2.62 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ho, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Ho, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.43 Å.
DOI: 10.17188/1675392
title: Materials Data on CsMg6Co by Materials Project

description: CsMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.23 Å. There are a spread of Cs–Mg bond distances ranging from 3.58–4.30 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs and one Co atom. The Mg–Co bond length is 2.54 Å. In the second Mg site, Mg is bonded to four equivalent Cs and eight Mg atoms to form a mixture of distorted edge, face, and corner-sharing MgCs4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.56 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, two equivalent Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.69 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, two equivalent Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.76 Å. Co is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1675393
title: Materials Data on Ba(CrN2)2 by Materials Project

description: Ba(CrN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form distorted BaN12 cuboctahedra that share corners with twelve equivalent CrN4 tetrahedra and edges with six equivalent CrN4 tetrahedra. There are six shorter (3.12 Å) and six longer (3.45 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.88–3.09 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent CrN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of Cr–N bond distances ranging from 1.77–1.82 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two equivalent Cr5+ atoms.