cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746076
title: Materials Data on CsGa2Au3 by Materials Project

description: CsAu3Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven Au atoms. There are a spread of Cs–Au bond distances ranging from 3.51–3.92 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.78 Å) Au–Ga bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to three equivalent Cs and four equivalent Ga atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) Au–Ga bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four equivalent Cs and four equivalent Ga atoms. There are two shorter (2.64 Å) and two longer (2.82 Å) Au–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Au atoms.
DOI: 10.17188/1746078
title: Materials Data on K2LiP3HO9 by Materials Project

description: K2LiP3HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with six PO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, and edges with two PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to one H1+ and six O2- atoms. The K–H bond length is 3.09 Å. There are a spread of K–O bond distances ranging from 2.62–3.12 Å. Li1+ is bonded in a 3-coordinate geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.26 Å. There are a spread of Li–O bond distances ranging from 1.87–1.95 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the third P+4.67+ site, P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent KO8 hexagonal bipyramids, corners with two PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. H1+ is bonded in a distorted single-bond geometry to one K1+ and one Li1+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P+4.67+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one P+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P+4.67+ atom.
DOI: 10.17188/1746079
title: Materials Data on Na3BiN2 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: 10.17188/1746080
title: Materials Data on MgCr4FeO8 by Materials Project

description: MgCr4FeO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 2.01 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. Fe2+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMgCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form distorted OCr3Fe trigonal pyramids that share corners with twelve OMgCr3 trigonal pyramids and edges with three equivalent OCr3Fe trigonal pyramids.
DOI: 10.17188/1746081
title: Materials Data on Ca2AlP2O9 by Materials Project

description: Ca2AlP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Al–O bond distances ranging from 1.82–1.98 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 two equivalent AlO6 octahedra and corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one P atom. In the third O site, O is bonded in a linear geometry to one Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Al and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Al atoms.
DOI: 10.17188/1746082
title: Materials Data on Sr2CuPd by Materials Project

description: Sr2PdCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2PdCu ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Pd and one Cu atom. The Sr–Pd bond length is 2.73 Å. The Sr–Cu bond length is 3.02 Å. Pd is bonded in a linear geometry to two equivalent Sr atoms. Cu is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1746083
title: Materials Data on ErZnCuP2 by Materials Project

description: ErCuZnP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Er3+ is bonded to six P3- atoms to form ErP6 octahedra that share corners with six equivalent CuP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent ErP6 octahedra, edges with three equivalent CuP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.75 Å) and three longer (2.88 Å) Er–P bond lengths. Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ErP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ErP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.40 Å) and one longer (2.51 Å) Cu–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent ErP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent ErP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. All Zn–P bond lengths are 2.42 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Er3+, one Cu1+, and three equivalent Zn2+ atoms to form distorted PEr3Zn3Cu pentagonal bipyramids that share corners with three equivalent PEr3ZnCu3 pentagonal bipyramids and edges with twelve PEr3Zn3Cu pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Er3+, three equivalent Cu1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PEr3ZnCu3 pentagonal bipyramids.
DOI: 10.17188/1746084
title: Materials Data on Li4Cr3CoO8 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: 10.17188/1746085
title: Materials Data on Rb3LaCl6 by Materials Project

description: (Rb)2RbLaCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one RbLaCl6 framework. In the RbLaCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.13 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.77 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one La3+ atom.
DOI: 10.17188/1746086
title: Materials Data on Li2VNiO4 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: 10.17188/1746087
title: Materials Data on La3Sb4Au3 by Materials Project

description: La3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All La–Au bond lengths are 3.14 Å. There are four shorter (3.52 Å) and four longer (3.58 Å) La–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.88 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent La3+ and three equivalent Au1- atoms.
DOI: 10.17188/1746088
title: Materials Data on Sr3(OsN2)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: 10.17188/1746089
title: Materials Data on Mg16Al12Zn by Materials Project

description: Mg16ZnAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one Zn, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.07 Å. The Mg–Zn bond length is 3.01 Å. All Mg–Al bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.14 Å) and four longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.91–3.14 Å. Zn is bonded in a tetrahedral geometry to four equivalent Mg atoms. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.72 Å) and two longer (2.76 Å) Al–Al bond lengths.
DOI: 10.17188/1746090
title: Materials Data on Ca3AsI3 by Materials Project

description: Ca3AsI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent As3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing CaAs2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. Both Ca–As bond lengths are 2.95 Å. There are two shorter (3.19 Å) and two longer (3.33 Å) Ca–I bond lengths. As3- is bonded to six equivalent Ca2+ atoms to form edge-sharing AsCa6 octahedra. I1- is bonded in a rectangular see-saw-like geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1746091
title: Materials Data on CaEu3 by Materials Project

description: CaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Eu atoms to form CaEu12 cuboctahedra that share corners with four equivalent CaEu12 cuboctahedra, corners with eight equivalent EuCa4Eu8 cuboctahedra, edges with eight equivalent CaEu12 cuboctahedra, edges with sixteen equivalent EuCa4Eu8 cuboctahedra, faces with four equivalent CaEu12 cuboctahedra, and faces with fourteen EuCa4Eu8 cuboctahedra. There are four shorter (3.91 Å) and eight longer (3.98 Å) Ca–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ca and eight Eu atoms to form EuCa4Eu8 cuboctahedra that share corners with twelve equivalent EuCa4Eu8 cuboctahedra, edges with eight equivalent CaEu12 cuboctahedra, edges with sixteen EuCa4Eu8 cuboctahedra, faces with four equivalent CaEu12 cuboctahedra, and faces with fourteen EuCa4Eu8 cuboctahedra. There are four shorter (3.91 Å) and four longer (3.98 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ca and eight equivalent Eu atoms to form EuCa4Eu8 cuboctahedra that share corners with four equivalent EuCa4Eu8 cuboctahedra, corners with eight equivalent CaEu12 cuboctahedra, edges with twenty-four EuCa4Eu8 cuboctahedra, faces with six equivalent CaEu12 cuboctahedra, and faces with twelve EuCa4Eu8 cuboctahedra.
DOI: 10.17188/1746092
title: Materials Data on CdFeSn(PO4)3 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: 10.17188/1746094
title: Materials Data on Tm2AlGe3 by Materials Project

description: Tm2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 7-coordinate geometry to two equivalent Al and nine Ge atoms. Both Tm–Al bond lengths are 3.29 Å. There are a spread of Tm–Ge bond distances ranging from 2.95–3.31 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.91–3.02 Å. Al is bonded to two equivalent Tm and four Ge atoms to form distorted AlTm2Ge4 tetrahedra that share corners with two equivalent GeTm4Al3 pentagonal bipyramids and edges with four equivalent AlTm2Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.54–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Tm and three equivalent Al atoms to form distorted GeTm4Al3 pentagonal bipyramids that share corners with two equivalent AlTm2Ge4 tetrahedra and edges with six equivalent GeTm4Al3 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Tm and two equivalent Ge atoms. There are one shorter (2.56 Å) and one longer (2.67 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, one Al, and two equivalent Ge atoms.
DOI: 10.17188/1746095
title: Materials Data on LiMnF3 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: 10.17188/1746096
title: Materials Data on YbPa3 by Materials Project

description: Pa3Yb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Yb atoms to form distorted PaYb4Pa8 cuboctahedra that share corners with twelve equivalent PaYb4Pa8 cuboctahedra, edges with eight equivalent YbPa12 cuboctahedra, edges with sixteen equivalent PaYb4Pa8 cuboctahedra, faces with four equivalent YbPa12 cuboctahedra, and faces with fourteen equivalent PaYb4Pa8 cuboctahedra. All Pa–Pa bond lengths are 3.30 Å. All Pa–Yb bond lengths are 3.30 Å. Yb is bonded to twelve equivalent Pa atoms to form YbPa12 cuboctahedra that share corners with twelve equivalent YbPa12 cuboctahedra, edges with twenty-four equivalent PaYb4Pa8 cuboctahedra, faces with six equivalent YbPa12 cuboctahedra, and faces with twelve equivalent PaYb4Pa8 cuboctahedra.
DOI: 10.17188/1746097
title: Materials Data on Nd6Fe13As by Materials Project

description: Nd6Fe13As crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one As atom. There are a spread of Nd–Fe bond distances ranging from 3.03–3.23 Å. The Nd–As bond length is 3.29 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent As atoms. There are a spread of Nd–Fe bond distances ranging from 2.95–3.29 Å. Both Nd–As bond lengths are 3.31 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.76 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted corner and face-sharing FeNd5Fe7 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 FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of corner and face-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.55 Å) Fe–Fe bond lengths. As is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1746098
title: Materials Data on CaEuMg2 by Materials Project

description: CaMg2Eu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Ca–Mg bond lengths are 3.58 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Eu atoms. All Mg–Eu bond lengths are 3.58 Å. Eu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1746100
title: Materials Data on AlAg4 by Materials Project

description: Ag4Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded to nine Ag and three equivalent Al atoms to form distorted AgAl3Ag9 cuboctahedra that share corners with six equivalent AlAg6 cuboctahedra, corners with twelve AgAl3Ag9 cuboctahedra, edges with six equivalent AlAg6 cuboctahedra, edges with eighteen AgAl3Ag9 cuboctahedra, and faces with twelve AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and three longer (2.96 Å) Ag–Ag bond lengths. All Ag–Al bond lengths are 2.79 Å. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAl3Ag9 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAl3Ag9 cuboctahedra, and faces with eighteen AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and three longer (2.96 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAl3Ag9 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAl3Ag9 cuboctahedra, and faces with eighteen AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and three longer (2.96 Å) Ag–Ag bond lengths. In the fourth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAg12 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAg12 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ag–Ag bond lengths. In the fifth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent AlAg6 cuboctahedra, corners with nine AgAl3Ag9 cuboctahedra, edges with three equivalent AlAg6 cuboctahedra, edges with twenty-one AgAl3Ag9 cuboctahedra, and faces with eighteen AgAl3Ag9 cuboctahedra. There are six shorter (2.95 Å) and six longer (2.96 Å) Ag–Ag bond lengths. Al is bonded to six equivalent Ag atoms to form distorted AlAg6 cuboctahedra that share corners with eighteen AgAl3Ag9 cuboctahedra, edges with six equivalent AlAg6 cuboctahedra, and edges with eighteen AgAl3Ag9 cuboctahedra.
DOI: 10.17188/1746101
title: Materials Data on Ca2Mn2O5 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