cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667353
title: Materials Data on Na2CO3 by Materials Project

description: Na2CO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with four equivalent NaO7 hexagonal pyramids, faces with two equivalent NaO7 hexagonal pyramids, and faces with two equivalent NaO6 octahedra. There are two shorter (2.31 Å) and four longer (2.35 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO7 hexagonal pyramids, edges with six equivalent NaO7 hexagonal pyramids, and faces with two equivalent NaO6 octahedra. There are four shorter (2.39 Å) and two longer (2.40 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with six equivalent NaO7 hexagonal pyramids, a cornercorner with one NaO6 octahedra, edges with two equivalent NaO7 hexagonal pyramids, edges with five NaO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Na–O bond distances ranging from 2.59–2.91 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom.
DOI: 10.17188/1667354
title: Materials Data on Li5MnP3O11 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: 10.17188/1667355
title: Materials Data on Cd5TeS4 by Materials Project

description: Cd5TeS4 is Enargite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form corner-sharing CdTe2S2 tetrahedra. Both Cd–Te bond lengths are 2.80 Å. Both Cd–S bond lengths are 2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.59 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four equivalent S2- atoms to form corner-sharing CdS4 tetrahedra. All Cd–S bond lengths are 2.60 Å. Te2- is bonded to four equivalent Cd2+ atoms to form TeCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight equivalent SCd4 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form SCd4 tetrahedra that share corners with four equivalent TeCd4 tetrahedra and corners with eight SCd4 tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
DOI: 10.17188/1667356
title: Materials Data on Li32Ti5Cr11O48 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: 10.17188/1667357
title: Materials Data on NdMnFeGe2 by Materials Project

description: NdMnFeGe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Mn, four equivalent Fe, and eight equivalent Ge atoms. All Nd–Mn bond lengths are 3.38 Å. All Nd–Fe bond lengths are 3.38 Å. All Nd–Ge bond lengths are 3.12 Å. Mn is bonded to four equivalent Nd, four equivalent Fe, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing MnNd4Fe4Ge4 tetrahedra. All Mn–Fe bond lengths are 2.81 Å. All Mn–Ge bond lengths are 2.43 Å. Fe is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Mn, and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Mn, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.68 Å.
DOI: 10.17188/1667359
title: Materials Data on KYb3O6 by Materials Project

description: YbKYb2O4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four water molecules; two ytterbium molecules; and one KYb2O4 sheet oriented in the (0, 0, 1) direction. In the KYb2O4 sheet, K is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All K–O bond lengths are 2.64 Å. Yb is bonded in a linear geometry to two equivalent O atoms. Both Yb–O bond lengths are 2.00 Å. O is bonded in a linear geometry to one K and one Yb atom.
DOI: 10.17188/1667360
title: Materials Data on SrCoO3 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: 10.17188/1667362
title: Materials Data on Li3NbNi3O8 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: 10.17188/1667363
title: Materials Data on Na5VO5 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: 10.17188/1667365
title: Materials Data on RbLaZr6FeCl18 by Materials Project

description: RbLaZr6FeCl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.97 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent ZrFeCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. All La–Cl bond lengths are 2.84 Å. Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form ZrFeCl5 octahedra that share a cornercorner with one LaCl6 octahedra, a cornercorner with one ZrFeCl5 octahedra, and edges with four equivalent ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. The Zr–Fe bond length is 2.43 Å. There are a spread of Zr–Cl bond distances ranging from 2.56–2.75 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Zr2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one La3+, and one Zr2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms.
DOI: 10.17188/1672007
title: Materials Data on Mg6CdC by Materials Project

description: Mg6CdC 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 in a distorted bent 120 degrees geometry to four Mg, two equivalent Cd, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.35 Å. There are one shorter (3.20 Å) and one longer (3.24 Å) Mg–Cd bond lengths. Both Mg–C bond lengths are 2.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Cd atoms. There are four shorter (2.96 Å) and two longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.22 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Cd, and one C atom. There are one shorter (3.09 Å) and one longer (3.33 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 2.89 Å. The Mg–C bond length is 2.24 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a distorted hexagonal planar geometry to six Mg atoms.
DOI: 10.17188/1672009
title: Materials Data on CeMg3 by Materials Project

description: Mg3Ce is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CeCe6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent CeCe6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.20 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with eighteen equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. All Mg–Ce bond lengths are 3.48 Å. Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with six equivalent CeCe6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Ce–Ce bond lengths are 3.17 Å.
DOI: 10.17188/1672013
title: Materials Data on LaMg14C by Materials Project

description: Mg14LaC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.34 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.18–3.40 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg, two equivalent La, and one C atom. There are two shorter (3.00 Å) and two longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.22 Å) and one longer (3.42 Å) Mg–La bond lengths. The Mg–C bond length is 2.36 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.95–3.10 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one La atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.42 Å. The Mg–La bond length is 3.39 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one La atom. Both Mg–Mg bond lengths are 3.26 Å. The Mg–La bond length is 3.17 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to four Mg, two equivalent La, and one C atom. Both Mg–La bond lengths are 3.54 Å. The Mg–C bond length is 2.46 Å. La is bonded in a 2-coordinate geometry to fourteen Mg and two equivalent C atoms. Both La–C bond lengths are 3.12 Å. C is bonded in a 6-coordinate geometry to four Mg and two equivalent La atoms.
DOI: 10.17188/1672014
title: Materials Data on YMg6Si by Materials Project

description: Mg6YSi 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 in a 1-coordinate geometry to eight Mg, two equivalent Y, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.03–3.20 Å. There are one shorter (3.26 Å) and one longer (3.32 Å) Mg–Y bond lengths. The Mg–Si bond length is 3.15 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Y, and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.42 Å. Both Mg–Y bond lengths are 3.19 Å. Both Mg–Si bond lengths are 3.11 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form distorted MgY2Mg10 cuboctahedra that share corners with six equivalent MgY2Mg10 cuboctahedra, edges with four equivalent YMg10Si2 cuboctahedra, faces with two equivalent MgY2Mg10 cuboctahedra, and faces with two equivalent YMg10Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. Both Mg–Y bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Si atoms. Both Mg–Si bond lengths are 3.15 Å. Y is bonded to ten Mg and two equivalent Si atoms to form distorted YMg10Si2 cuboctahedra that share corners with six equivalent YMg10Si2 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent MgY2Mg10 cuboctahedra, and faces with two equivalent YMg10Si2 cuboctahedra. Both Y–Si bond lengths are 3.04 Å. Si is bonded in a 10-coordinate geometry to eight Mg and two equivalent Y atoms.
DOI: 10.17188/1672017
title: Materials Data on Hf2SeN2 by Materials Project

description: Hf2N2Se crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Se2- atoms. There are three shorter (2.13 Å) and one longer (2.17 Å) Hf–N bond lengths. All Hf–Se bond lengths are 2.92 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 tetrahedra. Se2- is bonded in a 6-coordinate geometry to six equivalent Hf4+ atoms.
DOI: 10.17188/1672019
title: Materials Data on SrMg14Cu by Materials Project

description: SrMg14Cu crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with six equivalent SrMg12 cuboctahedra, corners with twelve equivalent MgMg10Cu2 cuboctahedra, edges with six equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with twelve MgSr2Mg10 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.38 Å) Sr–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent CuMg12 cuboctahedra, edges with eight MgMg10Cu2 cuboctahedra, faces with two equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.31 Å. Both Mg–Cu bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form distorted MgSr2Mg10 cuboctahedra that share corners with four equivalent CuMg12 cuboctahedra, corners with fourteen MgMg10Cu2 cuboctahedra, edges with two equivalent SrMg12 cuboctahedra, edges with eight MgSr2Mg10 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.37 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Sr, ten Mg, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.22–3.27 Å. The Mg–Cu bond length is 3.00 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, faces with three equivalent SrMg12 cuboctahedra, faces with three equivalent CuMg12 cuboctahedra, and faces with eight MgMg10Cu2 cuboctahedra. Cu is bonded to twelve Mg atoms to form CuMg12 cuboctahedra that share corners with six equivalent CuMg12 cuboctahedra, corners with twelve equivalent MgSr2Mg10 cuboctahedra, edges with six equivalent MgMg10Cu2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, and faces with twelve MgMg10Cu2 cuboctahedra.
DOI: 10.17188/1672020
title: Materials Data on Mg14CoW by Materials Project

description: Mg14WCo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with six equivalent MgMg10Co2 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with six MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.09 Å. Both Mg–Co bond lengths are 3.09 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two equivalent Mg and two equivalent W atoms. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–W bond lengths are 3.09 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one W, and one Co atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–W bond length is 2.98 Å. The Mg–Co bond length is 2.94 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, and faces with five MgMg10Co2 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgMg10Co2 cuboctahedra.
DOI: 10.17188/1672021
title: Materials Data on KBaMg6 by Materials Project

description: KBaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to two equivalent Ba and ten Mg atoms to form distorted KBa2Mg10 cuboctahedra that share corners with four equivalent BaK2Mg10 cuboctahedra, corners with six equivalent KBa2Mg10 cuboctahedra, corners with eight equivalent MgK2Ba2Mg8 cuboctahedra, edges with two equivalent BaK2Mg10 cuboctahedra, edges with four equivalent MgK2Ba2Mg8 cuboctahedra, faces with two equivalent KBa2Mg10 cuboctahedra, faces with two equivalent BaK2Mg10 cuboctahedra, and faces with four equivalent MgK2Ba2Mg8 cuboctahedra. Both K–Ba bond lengths are 3.46 Å. There are a spread of K–Mg bond distances ranging from 3.65–3.98 Å. Ba is bonded to two equivalent K and ten Mg atoms to form distorted BaK2Mg10 cuboctahedra that share corners with four equivalent KBa2Mg10 cuboctahedra, corners with six equivalent BaK2Mg10 cuboctahedra, corners with eight equivalent MgK2Ba2Mg8 cuboctahedra, edges with two equivalent KBa2Mg10 cuboctahedra, edges with four equivalent MgK2Ba2Mg8 cuboctahedra, faces with two equivalent KBa2Mg10 cuboctahedra, faces with two equivalent BaK2Mg10 cuboctahedra, and faces with four equivalent MgK2Ba2Mg8 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.63–3.97 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, two equivalent Ba, and eight Mg atoms to form distorted MgK2Ba2Mg8 cuboctahedra that share corners with four equivalent KBa2Mg10 cuboctahedra, corners with four equivalent BaK2Mg10 cuboctahedra, corners with ten equivalent MgK2Ba2Mg8 cuboctahedra, edges with two equivalent KBa2Mg10 cuboctahedra, edges with two equivalent BaK2Mg10 cuboctahedra, edges with two equivalent MgK2Ba2Mg8 cuboctahedra, faces with two equivalent KBa2Mg10 cuboctahedra, faces with two equivalent BaK2Mg10 cuboctahedra, and faces with four equivalent MgK2Ba2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.55 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, two equivalent Ba, and six Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.48 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and eight Mg atoms. Both Mg–Mg bond lengths are 3.45 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms.
DOI: 10.17188/1672022
title: Materials Data on CsBaMg14 by Materials Project

description: CsBaMg14 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to twelve Mg atoms to form CsMg12 cuboctahedra that share corners with six equivalent CsMg12 cuboctahedra and faces with two equivalent BaMg12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Cs–Mg bond lengths. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra and faces with two equivalent CsMg12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.53 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs and six Mg atoms. There are four shorter (3.28 Å) and two longer (3.36 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.41 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Cs, one Ba, and eight Mg atoms. There are two shorter (3.12 Å) and two longer (3.54 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms.
DOI: 10.17188/1672026
title: Materials Data on Mg6NiMo by Materials Project

description: Mg6MoNi 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 in a 12-coordinate geometry to two equivalent Mg, two equivalent Mo, and one Ni atom. Both Mg–Mg bond lengths are 2.94 Å. Both Mg–Mo bond lengths are 2.95 Å. The Mg–Ni bond length is 2.73 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Mg and two equivalent Ni atoms. All Mg–Mg bond lengths are 2.97 Å. Both Mg–Ni bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mo, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.10 Å. There are one shorter (2.89 Å) and one longer (3.24 Å) Mg–Mo bond lengths. Both Mg–Ni bond lengths are 3.03 Å. In the fourth Mg site, Mg is bonded in a distorted linear geometry to four equivalent Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.94 Å. Mo is bonded to ten Mg and two equivalent Ni atoms to form a mixture of face and corner-sharing MoMg10Ni2 cuboctahedra. Both Mo–Ni bond lengths are 2.67 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Mo atoms.