cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674537
title: Materials Data on Tb2Ni7 by Materials Project

description: Ni7Tb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.82–3.08 Å. In the fourth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the fifth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. In the sixth Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.25 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tb and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiTb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.46 Å. In the second Ni site, Ni is bonded to five Tb and seven Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.49 Å. In the third Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb4Ni8 cuboctahedra, edges with ten NiTb4Ni8 cuboctahedra, and faces with ten NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.46 Å. In the fourth Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form NiTb4Ni8 cuboctahedra that share corners with sixteen NiTb4Ni8 cuboctahedra, edges with ten NiTb4Ni8 cuboctahedra, and faces with ten NiTb5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.46 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. In the seventh Ni site, Ni is bonded to six equivalent Tb and six equivalent Ni atoms to form NiTb6Ni6 cuboctahedra that share corners with twelve equivalent NiTb5Ni7 cuboctahedra, edges with six equivalent NiTb6Ni6 cuboctahedra, and faces with eighteen equivalent NiTb5Ni7 cuboctahedra.
DOI: 10.17188/1674539
title: Materials Data on Na2BeCl4 by Materials Project

description: Na2BeCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight NaCl6 octahedra, corners with four equivalent BeCl4 tetrahedra, edges with two equivalent NaCl6 octahedra, and an edgeedge with one BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Na–Cl bond distances ranging from 2.78–2.91 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with two equivalent BeCl4 tetrahedra, edges with four NaCl6 octahedra, and edges with two equivalent BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Na–Cl bond distances ranging from 2.76–2.87 Å. Be2+ is bonded to four Cl1- atoms to form BeCl4 tetrahedra that share corners with six NaCl6 octahedra and edges with three NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Be–Cl bond distances ranging from 2.03–2.06 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Be2+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Be2+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Be2+ atom.
DOI: 10.17188/1674540
title: Materials Data on MgAg2Hg by Materials Project

description: MgAg2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgAg2Hg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Ag atoms. Both Mg–Ag bond lengths are 2.59 Å. Ag is bonded in a linear geometry to one Mg and one Hg atom. The Ag–Hg bond length is 2.87 Å. Hg is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1674541
title: Materials Data on AgH10Rh(N3O5)2 by Materials Project

description: RhAg(NO2)4(NH3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four rhodium molecules, eight water molecules, and four Ag(NO2)4 clusters. In each Ag(NO2)4 cluster, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.87 Å. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N1+ atom.
DOI: 10.17188/1674542
title: Materials Data on LiFeSiO4 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: 10.17188/1674543
title: Materials Data on Tl3B by Materials Project

description: (Tl)3B is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four boron molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent Tl1+ atoms. All Tl–Tl bond lengths are 3.23 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.
DOI: 10.17188/1674544
title: Materials Data on SrCoN2 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: 10.17188/1674545
title: Materials Data on Mg6MnSi by Materials Project

description: Mg6MnSi 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 Mn, and two equivalent Si atoms to form distorted MgMg8Mn2Si2 cuboctahedra that share corners with four equivalent MnMg10Si2 cuboctahedra, corners with fourteen MgMg8Mn2Si2 cuboctahedra, edges with two equivalent MnMg10Si2 cuboctahedra, edges with eight MgMg8Mn2Si2 cuboctahedra, faces with two equivalent MnMg10Si2 cuboctahedra, and faces with eight MgMg8Mn2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.16 Å. There are one shorter (2.93 Å) and one longer (3.21 Å) Mg–Mn bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form MgMg10Mn2 cuboctahedra that share corners with four equivalent MnMg10Si2 cuboctahedra, corners with fourteen MgMg8Mn2Si2 cuboctahedra, edges with two equivalent MnMg10Si2 cuboctahedra, edges with eight MgMg8Mn2Si2 cuboctahedra, faces with two equivalent MnMg10Si2 cuboctahedra, and faces with eight MgMg8Mn2Si2 cuboctahedra. There are two shorter (2.98 Å) and four longer (2.99 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 3.10 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.20 Å. Both Mg–Mn bond lengths are 2.97 Å. There are one shorter (2.86 Å) and one longer (3.28 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with six equivalent MgMg10Si2 cuboctahedra, edges with twelve MgMg8Mn2Si2 cuboctahedra, faces with six equivalent MnMg10Si2 cuboctahedra, and faces with eight MgMg8Mn2Si2 cuboctahedra. Both Mg–Si bond lengths are 3.10 Å. Mn is bonded to ten Mg and two equivalent Si atoms to form MnMg10Si2 cuboctahedra that share corners with six equivalent MnMg10Si2 cuboctahedra, corners with twelve MgMg8Mn2Si2 cuboctahedra, edges with six MgMg8Mn2Si2 cuboctahedra, faces with two equivalent MnMg10Si2 cuboctahedra, and faces with twelve MgMg8Mn2Si2 cuboctahedra. Both Mn–Si bond lengths are 2.83 Å. Si is bonded in a 12-coordinate geometry to ten Mg and two equivalent Mn atoms.
DOI: 10.17188/1674546
title: Materials Data on Yb4SmS5 by Materials Project

description: Yb4SmS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SmS6 octahedra, edges with three equivalent SmS6 octahedra, and edges with nine YbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.81 Å) and three longer (2.82 Å) Yb–S bond lengths. In the second Yb2+ site, Yb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.83 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent YbS6 octahedra, and edges with six equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–S bond lengths are 2.85 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to three equivalent Yb2+ and three equivalent Sm2+ atoms to form a mixture of edge and corner-sharing SYb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674547
title: Materials Data on FeB12(HO6)4 by Materials Project

description: FeB12(HO6)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one FeB12(HO6)4 sheet oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of B–O bond distances ranging from 1.43–1.50 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three BO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the fifth B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 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 0.99 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 twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two B atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one B atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1674548
title: Materials Data on Ni5Se4(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: 10.17188/1674549
title: Materials Data on Rb2Li3GaO4 by Materials Project

description: Rb2Li3GaO4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 3.15–3.21 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent GaO4 tetrahedra. All Li–O bond lengths are 2.00 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Rb1+, three Li1+, and one Ga3+ atom.
DOI: 10.17188/1674550
title: Materials Data on Li5NiOF5 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: 10.17188/1674551
title: Materials Data on U2Ga3Cu by Materials Project

description: U2CuGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two equivalent U, two equivalent Cu, and ten Ga atoms. Both U–U bond lengths are 2.93 Å. Both U–Cu bond lengths are 3.05 Å. There are eight shorter (3.09 Å) and two longer (3.17 Å) U–Ga bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Cu, and eight Ga atoms. Both U–U bond lengths are 2.93 Å. All U–Cu bond lengths are 3.08 Å. There are a spread of U–Ga bond distances ranging from 3.02–3.08 Å. Cu is bonded in a 11-coordinate geometry to six U, two equivalent Cu, and three Ga atoms. Both Cu–Cu bond lengths are 2.93 Å. There are one shorter (2.65 Å) and two longer (2.66 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six U and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.93 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six U, two equivalent Cu, and three Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six U, one Cu, and four Ga atoms. Both Ga–Ga bond lengths are 2.93 Å.
DOI: 10.17188/1674554
title: Materials Data on Li3V3P8O29 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: 10.17188/1674555
title: Materials Data on HfCdAu2 by Materials Project

description: HfAu2Cd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfAu2Cd ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.59 Å. Au is bonded in a linear geometry to one Hf and one Cd atom. The Au–Cd bond length is 2.90 Å. Cd is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1674556
title: Materials Data on KZr6BI14 by Materials Project

description: KZr6BI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded to twelve I1- atoms to form distorted KI12 cuboctahedra that share corners with eight equivalent ZrBI5 octahedra and edges with four equivalent ZrBI5 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of K–I bond distances ranging from 3.89–4.29 Å. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.34 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.59 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five I1- atoms to form distorted ZrBI5 octahedra that share corners with two equivalent KI12 cuboctahedra, corners with two equivalent ZrBI5 octahedra, an edgeedge with one KI12 cuboctahedra, and edges with two equivalent ZrBI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.42 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.23 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.67+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three Zr+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.67+ atoms.
DOI: 10.17188/1674557
title: Materials Data on Pm3Au by Materials Project

description: Pm3Au crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded in a distorted see-saw-like geometry to four equivalent Au atoms. There are two shorter (3.28 Å) and two longer (3.50 Å) Pm–Au bond lengths. Au is bonded to twelve equivalent Pm atoms to form a mixture of face and corner-sharing AuPm12 cuboctahedra.
DOI: 10.17188/1674558
title: Materials Data on MgCdTe2 by Materials Project

description: MgCdTe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form MgTe4 tetrahedra that share corners with four equivalent MgTe4 tetrahedra and corners with eight equivalent CdTe4 tetrahedra. All Mg–Te bond lengths are 2.82 Å. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with eight equivalent MgTe4 tetrahedra. All Cd–Te bond lengths are 2.87 Å. Te2- is bonded to two equivalent Mg2+ and two equivalent Cd2+ atoms to form corner-sharing TeMg2Cd2 tetrahedra.
DOI: 10.17188/1674559
title: Materials Data on LiNiPCO7 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: 10.17188/1674560
title: Materials Data on LiMgAg2 by Materials Project

description: LiMgAg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiMgAg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ag atoms. Both Li–Ag bond lengths are 2.65 Å. Mg is bonded in a linear geometry to two equivalent Ag atoms. Both Mg–Ag bond lengths are 2.63 Å. Ag is bonded in a linear geometry to one Li and one Mg atom.