cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1651715
title: Materials Data on Mg14AlFe by Materials Project

description: Mg14FeAl crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.16 Å. Both Mg–Al bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent AlMg12 cuboctahedra, corners with fourteen MgMg10Al2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.15 Å. Both Mg–Fe bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form MgMg10Al2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent AlMg12 cuboctahedra, edges with eight MgMg10Al2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. There are two shorter (3.04 Å) and four longer (3.16 Å) Mg–Mg bond lengths. Both Mg–Al bond lengths are 3.13 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Fe, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 2.96–3.30 Å. The Mg–Fe bond length is 2.92 Å. The Mg–Al bond length is 3.08 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Fe, and one Al atom. Both Mg–Mg bond lengths are 3.13 Å. The Mg–Fe bond length is 2.92 Å. The Mg–Al bond length is 3.08 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Al2 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, faces with three equivalent AlMg12 cuboctahedra, and faces with eight MgMg10Al2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve MgMg10Al2 cuboctahedra, edges with six equivalent MgMg10Fe2 cuboctahedra, faces with two equivalent AlMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra. Al is bonded to twelve Mg atoms to form AlMg12 cuboctahedra that share corners with six equivalent AlMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with six MgMg10Al2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgMg10Al2 cuboctahedra.
DOI: 10.17188/1651716
title: Materials Data on Li2Ti3MnO8 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: 10.17188/1651717
title: Materials Data on LiH2ClO5 by Materials Project

description: LiH2O5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent ClO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two Li and two H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°.
DOI: 10.17188/1651718
title: Materials Data on NdMn3V4O12 by Materials Project

description: NdV4Mn3O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent O2- atoms to form NdO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Nd–O bond lengths are 2.66 Å. V+3.75+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 34°. All V–O bond lengths are 1.98 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.10 Å. O2- is bonded in a 3-coordinate geometry to one Nd3+, two equivalent V+3.75+, and one Mn2+ atom.
DOI: 10.17188/1651719
title: Materials Data on Na2SbAuF6 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: 10.17188/1651720
title: Materials Data on VReO4 by Materials Project

description: ReVO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.01 Å) and four longer (2.02 Å) V–O bond lengths. Re3+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.90 Å) and four longer (2.03 Å) Re–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one V5+ and two equivalent Re3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent V5+ and one Re3+ atom.
DOI: 10.17188/1651721
title: Materials Data on BaCaMg2 by Materials Project

description: BaCaMg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaCaMg2 ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Mg atoms. Both Ba–Mg bond lengths are 3.63 Å. Ca is bonded in a linear geometry to two equivalent Mg atoms. Both Ca–Mg bond lengths are 3.50 Å. Mg is bonded in a linear geometry to one Ba and one Ca atom.
DOI: 10.17188/1651722
title: Materials Data on Tc2N3(Cl4O)2 by Materials Project

description: Tc2N3(OCl4)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Tc+6.50+ sites. In the first Tc+6.50+ site, Tc+6.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Tc–Cl bond lengths. In the second Tc+6.50+ site, Tc+6.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Tc–Cl bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The N–O bond length is 3.01 Å. There are a spread of N–Cl bond distances ranging from 3.19–3.51 Å. In the second N+0.33- site, N+0.33- is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.37–3.75 Å. In the third N+0.33- site, N+0.33- is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.37–3.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one N+0.33-, one O2-, and two Cl1- atoms. There are one shorter (3.43 Å) and one longer (3.54 Å) O–Cl bond lengths. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+, three N+0.33-, and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and three N+0.33- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+, one N+0.33-, and one O2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and one N+0.33- atom.
DOI: 10.17188/1651723
title: Materials Data on Tb5Ge3C by Materials Project

description: Tb5Ge3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Tb–Ge bond lengths are 3.06 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to five equivalent Ge and two equivalent C atoms. There are a spread of Tb–Ge bond distances ranging from 3.03–3.62 Å. Both Tb–C bond lengths are 2.50 Å. Ge is bonded in a 9-coordinate geometry to nine Tb atoms. C is bonded to six equivalent Tb atoms to form face-sharing CTb6 octahedra.
DOI: 10.17188/1651724
title: Materials Data on Li2TlAg by Materials Project

description: Li2AgTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Tl atoms to form distorted corner-sharing LiTl4 tetrahedra. All Li–Tl bond lengths are 2.91 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.91 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Ag–Tl bond lengths are 2.91 Å. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.
DOI: 10.17188/1651725
title: Materials Data on DyGa3Ru by Materials Project

description: DyRuGa3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to four equivalent Ru and ten Ga atoms. All Dy–Ru bond lengths are 3.22 Å. There are eight shorter (2.96 Å) and two longer (3.22 Å) Dy–Ga bond lengths. Ru is bonded to four equivalent Dy and eight equivalent Ga atoms to form distorted RuDy4Ga8 cuboctahedra that share corners with four equivalent RuDy4Ga8 cuboctahedra, edges with four equivalent GaDy6 octahedra, and faces with eight equivalent RuDy4Ga8 cuboctahedra. All Ru–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Dy atoms to form GaDy6 octahedra that share corners with six equivalent GaDy6 octahedra and edges with twelve equivalent RuDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Dy, three equivalent Ru, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å.
DOI: 10.17188/1651726
title: Materials Data on Ba4Al by Materials Project

description: Ba4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Ba4Al clusters. Ba is bonded in a single-bond geometry to one Al atom. The Ba–Al bond length is 3.19 Å. Al is bonded in a tetrahedral geometry to four equivalent Ba atoms.
DOI: 10.17188/1651727
title: Materials Data on CaMn2Cu3(RuO6)2 by Materials Project

description: CaMn2Cu3(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with four equivalent MnO6 octahedra and faces with four equivalent RuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.66 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (1.99 Å) and four longer (2.07 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Ru–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn2+, one Ru6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Mn2+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, two equivalent Ru6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, one Ru6+, and one Cu2+ atom.
DOI: 10.17188/1651728
title: Materials Data on LaMnO3 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: 10.17188/1651729
title: Materials Data on Co3(O2F)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: 10.17188/1651732
title: Materials Data on TaFe2Ge by Materials Project

description: TaFe2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Ge atoms. All Ta–Fe bond lengths are 2.57 Å. All Ta–Ge bond lengths are 2.96 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ta and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.57 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ta and eight equivalent Fe atoms.
DOI: 10.17188/1651733
title: Materials Data on ErMgRh2 by Materials Project

description: MgErRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mg–Rh bond lengths are 2.83 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.83 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.
DOI: 10.17188/1651735
title: Materials Data on VReMo2 by Materials Project

description: VMo2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VMo2Re ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Mo atoms. Both V–Mo bond lengths are 2.54 Å. Mo is bonded in a linear geometry to one V and one Re atom. The Mo–Re bond length is 2.26 Å. Re is bonded in a linear geometry to two equivalent Mo atoms.
DOI: 10.17188/1651737
title: Materials Data on Pr6Fe13Sn by Materials Project

description: Pr6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. The Pr–Sn bond length is 3.46 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.37 Å. Both Pr–Sn bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1651738
title: Materials Data on Mg3Cd by Materials Project

description: Mg3Cd crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with four equivalent CdMg10Cd2 cuboctahedra, corners with fourteen equivalent MgMg8Cd4 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.20 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with four equivalent MgMg8Cd4 cuboctahedra, corners with fourteen equivalent CdMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd4 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1651739
title: Materials Data on CdC2S2(N2Cl)2 by Materials Project

description: CdC2S2(N2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is zero-dimensional and consists of two CdC2S2(N2Cl)2 clusters. Cd2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two Cl1- atoms. Both Cd–S bond lengths are 2.64 Å. There are one shorter (2.45 Å) and one longer (2.53 Å) Cd–Cl bond lengths. C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. S2- is bonded in a 1-coordinate geometry to one Cd2+ and one N1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cd2+ atom.
DOI: 10.17188/1651740
title: Materials Data on MgAg2 by Materials Project

description: AgAgMg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–3.00 Å. Ag is bonded in a 12-coordinate geometry to five equivalent Mg atoms.
DOI: 10.17188/1651741
title: Materials Data on Nb2(VSi)3 by Materials Project

description: Nb2(VSi)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent Si4- atoms to form a mixture of edge, corner, and face-sharing NbSi6 octahedra. The corner-sharing octahedral tilt angles are 39°. All Nb–Si bond lengths are 2.64 Å. V+2.67+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are a spread of V–Si bond distances ranging from 2.46–2.76 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nb2+ and five equivalent V+2.67+ atoms.
DOI: 10.17188/1651743
title: Materials Data on Cs7LiAu5O2 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