cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687399
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.64–3.21 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.19 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.97 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.73 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.73 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.62–2.78 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms.
DOI: 10.17188/1687400
title: Materials Data on KTlBr3 by Materials Project

description: KTlBr3 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight kalium molecules and one TlBr3 framework. In the TlBr3 framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 3.07 Å. In the second Tl site, Tl is bonded to six equivalent Br atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.80 Å. Br is bonded in a linear geometry to two Tl atoms.
DOI: 10.17188/1687401
title: Materials Data on YEr3 by Materials Project

description: Er3Y is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Y atoms to form ErY4Er8 cuboctahedra that share corners with four equivalent YEr12 cuboctahedra, corners with fourteen ErY4Er8 cuboctahedra, edges with six equivalent YEr12 cuboctahedra, edges with twelve ErY4Er8 cuboctahedra, faces with four equivalent YEr12 cuboctahedra, and faces with sixteen ErY4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.48–3.62 Å. There are two shorter (3.50 Å) and two longer (3.60 Å) Er–Y bond lengths. In the second Er site, Er is bonded to eight Er and four equivalent Y atoms to form ErY4Er8 cuboctahedra that share corners with four equivalent YEr12 cuboctahedra, corners with fourteen ErY4Er8 cuboctahedra, edges with six equivalent YEr12 cuboctahedra, edges with twelve ErY4Er8 cuboctahedra, faces with four equivalent YEr12 cuboctahedra, and faces with sixteen ErY4Er8 cuboctahedra. There are one shorter (3.57 Å) and one longer (3.62 Å) Er–Er bond lengths. There are two shorter (3.50 Å) and two longer (3.60 Å) Er–Y bond lengths. Y is bonded to twelve Er atoms to form YEr12 cuboctahedra that share corners with six equivalent YEr12 cuboctahedra, corners with twelve ErY4Er8 cuboctahedra, edges with eighteen ErY4Er8 cuboctahedra, faces with eight equivalent YEr12 cuboctahedra, and faces with twelve ErY4Er8 cuboctahedra.
DOI: 10.17188/1687402
title: Materials Data on Gd6Co5 by Materials Project

description: Gd6Co5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.95–3.05 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.93–3.05 Å. In the third Gd site, Gd is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Gd–Co bond distances ranging from 2.93–3.05 Å. In the fourth Gd site, Gd is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Gd–Co bond distances ranging from 2.88–3.08 Å. In the fifth Gd site, Gd is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Gd–Co bond distances ranging from 2.88–3.09 Å. In the sixth Gd site, Gd is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Gd–Co bond distances ranging from 2.88–3.09 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.29 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.31 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Gd and one Co atom. The Co–Co bond length is 2.30 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to six Gd and two equivalent Co atoms. Both Co–Co bond lengths are 2.12 Å. In the fifth Co site, Co is bonded in a 9-coordinate geometry to six Gd and three Co atoms.
DOI: 10.17188/1687403
title: Materials Data on YGaPd by Materials Project

description: YPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 2.93–3.12 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.27 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ga atoms. There are three shorter (2.62 Å) and one longer (2.79 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pd atoms.
DOI: 10.17188/1687404
title: Materials Data on SrNdGaO4 by Materials Project

description: SrNdGaO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ga–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Ga3+ atoms to form distorted OSr2Nd2Ga2 octahedra that share corners with fourteen OSrNd4Ga octahedra, edges with two equivalent OSr2Nd2Ga2 octahedra, and faces with eight OSrNd4Ga octahedra. The corner-sharing octahedra tilt angles range from 10–54°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Ga3+ atom to form distorted OSrNd4Ga octahedra that share corners with seventeen OSrNd4Ga octahedra, edges with eight OSrNd4Ga octahedra, and faces with four equivalent OSr2Nd2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Ga3+ atom to form distorted OSr4NdGa octahedra that share corners with seventeen OSrNd4Ga octahedra, edges with eight OSrNd4Ga octahedra, and faces with four equivalent OSr2Nd2Ga2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1687405
title: Materials Data on Eu2Cu4Si3Ge by Materials Project

description: Eu2Cu4GeSi3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Eu2Cu4GeSi3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Eu–Si bond lengths are 3.18 Å. In the second Eu2+ site, Eu2+ is bonded to eight Si4- atoms to form EuSi8 hexagonal bipyramids that share corners with eight equivalent CuSi4 tetrahedra, edges with four equivalent EuSi8 hexagonal bipyramids, edges with four equivalent CuSi4 tetrahedra, and faces with four equivalent EuSi8 hexagonal bipyramids. There are four shorter (3.16 Å) and four longer (3.17 Å) Eu–Si bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Cu–Si bond lengths are 2.40 Å. In the second Cu1+ site, Cu1+ is bonded to four Si4- atoms to form CuSi4 tetrahedra that share corners with four equivalent EuSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with two equivalent EuSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.43 Å) Cu–Si bond lengths. Ge4+ is bonded in a single-bond geometry to one Si4- atom. The Ge–Si bond length is 2.45 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.39 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and one Ge4+ atom.
DOI: 10.17188/1687406
title: Materials Data on LuB4Ru by Materials Project

description: LuRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.75 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.24–2.39 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ru3+, and three B+1.50- atoms. Both B–B bond lengths are 1.73 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ru3+, and three B+1.50- atoms.
DOI: 10.17188/1687407
title: Materials Data on Rb3VF6 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: 10.17188/1687408
title: Materials Data on Y(Co5Mo)2 by Materials Project

description: Y(MoCo5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Co atoms. Both Y–Mo bond lengths are 3.03 Å. There are a spread of Y–Co bond distances ranging from 2.95–3.21 Å. Mo is bonded in a 10-coordinate geometry to one Y, one Mo, and twelve Co atoms. The Mo–Mo bond length is 2.40 Å. There are a spread of Mo–Co bond distances ranging from 2.58–2.88 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y, two equivalent Mo, and eight Co atoms to form a mixture of distorted edge, corner, and face-sharing CoY2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.64 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Y, two equivalent Mo, and eight Co atoms. There are four shorter (2.43 Å) and two longer (2.64 Å) Co–Co bond lengths. In the third Co site, Co is bonded to two equivalent Y, two equivalent Mo, and eight Co atoms to form a mixture of distorted edge, corner, and face-sharing CoY2Co8Mo2 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Y, four equivalent Mo, and nine Co atoms. The Co–Co bond length is 2.37 Å.
DOI: 10.17188/1687409
title: Materials Data on Gd3Pt by Materials Project

description: Gd3Pt is Cementite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.40 Å. In the second Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.42 Å. In the third Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.91–3.42 Å. In the fourth Gd site, Gd is bonded in a 2-coordinate geometry to three Pt atoms. There are a spread of Gd–Pt bond distances ranging from 2.90–3.41 Å. In the fifth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.90 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the sixth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the seventh Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the eighth Gd site, Gd is bonded in a 2-coordinate geometry to two Pt atoms. There are one shorter (2.90 Å) and one longer (2.95 Å) Gd–Pt bond lengths. In the ninth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Gd–Pt bond lengths. In the tenth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.85 Å) and one longer (2.94 Å) Gd–Pt bond lengths. In the eleventh Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) Gd–Pt bond lengths. In the twelfth Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two Pt atoms. There are one shorter (2.86 Å) and one longer (2.93 Å) Gd–Pt bond lengths. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms. In the fourth Pt site, Pt is bonded in a 6-coordinate geometry to seven Gd atoms.
DOI: 10.17188/1687410
title: Materials Data on Cs(SeO3)2 by Materials Project

description: Cs(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.56 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Cs and one Se atom.
DOI: 10.17188/1687411
title: Materials Data on CoBiTe by Materials Project

description: CoTeBi crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two bismuth molecules and one CoTe sheet oriented in the (-1, 0, 1) direction. In the CoTe sheet, there are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Co–Te bond lengths are 2.57 Å. In the second Co1+ site, Co1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Co–Te bond lengths are 2.54 Å. Te2- is bonded in a 3-coordinate geometry to three Co1+ atoms.
DOI: 10.17188/1687412
title: Materials Data on Li2CdPt by Materials Project

description: Li2PtCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PtCd ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Pt and one Cd atom. The Li–Pt bond length is 2.29 Å. The Li–Cd bond length is 3.12 Å. Pt is bonded in a linear geometry to two equivalent Li atoms. Cd is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1687413
title: Materials Data on Mn2VHO5 by Materials Project

description: VMn2HO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MnO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with seven MnO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of V–O bond distances ranging from 1.69–1.82 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four VO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.02–2.27 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five VO4 tetrahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.42 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four VO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.33 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Mn2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Mn2+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V5+ and three Mn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Mn2+ atom.
DOI: 10.17188/1687414
title: Materials Data on La2TiNiO6 by Materials Project

description: La2TiNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Ti4+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Ti4+, and one Ni2+ atom.
DOI: 10.17188/1687415
title: Materials Data on Na3GdCl6 by Materials Project

description: Na3GdCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaGdCl6 framework. In the NaGdCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.70 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.65 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Gd3+ atom.