cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677819
title: Materials Data on VF3 by Materials Project

description: VF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There is two shorter (1.97 Å) and four longer (1.98 Å) V–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V3+ atoms.
DOI: 10.17188/1677820
title: Materials Data on Li3MnOF4 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: 10.17188/1677822
title: Materials Data on Zn10Co(B4Rh9)2 by Materials Project

description: CoZn10(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.85 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.24 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.84 Å. All Rh–B bond lengths are 2.22 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.61–2.88 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.75 Å. Both Rh–B bond lengths are 2.12 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Co, four equivalent Zn, and two equivalent B atoms. Both Rh–Co bond lengths are 2.58 Å. There are two shorter (2.78 Å) and two longer (2.86 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.15 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.62 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.67 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom.
DOI: 10.17188/1677823
title: Materials Data on LaVGe3 by Materials Project

description: LaVGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to twelve equivalent Ge atoms to form distorted LaGe12 cuboctahedra that share corners with six equivalent LaGe12 cuboctahedra, corners with six equivalent VGe6 octahedra, faces with eight equivalent LaGe12 cuboctahedra, and faces with six equivalent VGe6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are six shorter (3.17 Å) and six longer (3.23 Å) La–Ge bond lengths. V is bonded to six equivalent Ge atoms to form VGe6 octahedra that share corners with six equivalent LaGe12 cuboctahedra, faces with six equivalent LaGe12 cuboctahedra, and faces with two equivalent VGe6 octahedra. All V–Ge bond lengths are 2.55 Å. Ge is bonded in a 8-coordinate geometry to four equivalent La, two equivalent V, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.65 Å.
DOI: 10.17188/1677825
title: Materials Data on FeBr4N by Materials Project

description: FeNBr4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two FeNBr4 ribbons oriented in the (1, 0, 1) direction. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Fe–Br bond distances ranging from 2.29–2.55 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a water-like geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Br1- atoms. Both N–Br bond lengths are 1.90 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Fe3+ and one N1+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one N1+ atom.
DOI: 10.17188/1677826
title: Materials Data on LuMgTl2 by Materials Project

description: MgLuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Mg–Tl bond lengths are 3.21 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Lu–Tl bond lengths are 3.21 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Lu atoms.
DOI: 10.17188/1677827
title: Materials Data on TbSiO3 by Materials Project

description: TbSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent O atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Tb–O bond lengths are 2.64 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.86 Å. O is bonded to four equivalent Tb and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing OTb4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1677828
title: Materials Data on Cd2P4PdO8 by Materials Project

description: PdCd2P4O8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Pd2+ is bonded in a 4-coordinate geometry to four equivalent P+2.50+ atoms. All Pd–P bond lengths are 2.32 Å. Cd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Cd–O bond lengths. P+2.50+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P+2.50+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P+2.50+ atom.
DOI: 10.17188/1677829
title: Materials Data on Tc3Pb by Materials Project

description: Tc3Pb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc+0.67- is bonded to eight equivalent Tc+0.67- and four equivalent Pb2+ atoms to form distorted TcTc8Pb4 cuboctahedra that share corners with four equivalent PbTc12 cuboctahedra, corners with fourteen equivalent TcTc8Pb4 cuboctahedra, edges with six equivalent PbTc12 cuboctahedra, edges with twelve equivalent TcTc8Pb4 cuboctahedra, faces with four equivalent PbTc12 cuboctahedra, and faces with sixteen equivalent TcTc8Pb4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.72–3.10 Å. There are two shorter (2.89 Å) and two longer (2.91 Å) Tc–Pb bond lengths. Pb2+ is bonded to twelve equivalent Tc+0.67- atoms to form PbTc12 cuboctahedra that share corners with six equivalent PbTc12 cuboctahedra, corners with twelve equivalent TcTc8Pb4 cuboctahedra, edges with eighteen equivalent TcTc8Pb4 cuboctahedra, faces with eight equivalent PbTc12 cuboctahedra, and faces with twelve equivalent TcTc8Pb4 cuboctahedra.
DOI: 10.17188/1677830
title: Materials Data on Rb2YInBr6 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: 10.17188/1677831
title: Materials Data on Na2Al2Si3(HO5)2 by Materials Project

description: Na2Al2Si3O10H2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one Na2Al2Si3O10 framework. In the Na2Al2Si3O10 framework, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.56 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1677832
title: Materials Data on ZrCrGe2 by Materials Project

description: ZrCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.01 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with two equivalent CrGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent ZrGe7 pentagonal bipyramids, and faces with two equivalent CrGe6 cuboctahedra. There are a spread of Zr–Ge bond distances ranging from 2.79–2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 cuboctahedra that share corners with two equivalent ZrGe7 pentagonal bipyramids, edges with two equivalent CrGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.58 Å) Cr–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å.
DOI: 10.17188/1677833
title: Materials Data on Li32Ti3Cr13O48 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: 10.17188/1677834
title: Materials Data on ReTc(PbO3)2 by Materials Project

description: Pb2TcReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. Tc1+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 2.04 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent TcO6 octahedra. All Pb–O bond lengths are 2.84 Å. O2- is bonded in a distorted linear geometry to one Re7+, one Tc1+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1677835
title: Materials Data on Li2Fe(SiO3)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: 10.17188/1677836
title: Materials Data on Li24Ti5Cr7O36 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: 10.17188/1677837
title: Materials Data on Rb3Lu(PO4)2 by Materials Project

description: Rb3Lu(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.37 Å) and six longer (3.40 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.82 Å) and six longer (2.97 Å) Rb–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one P5+ atom.
DOI: 10.17188/1677838
title: Materials Data on Nd2Ge2Ru by Materials Project

description: Nd2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to four equivalent Ru and six Ge atoms. There are a spread of Nd–Ru bond distances ranging from 3.13–3.38 Å. There are a spread of Nd–Ge bond distances ranging from 3.03–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Nd–Ru bond lengths are 3.42 Å. There are a spread of Nd–Ge bond distances ranging from 2.98–3.41 Å. Ru is bonded in a 4-coordinate geometry to six Nd and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Nd and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Nd, one Ru, and one Ge atom. The Ge–Ge bond length is 2.73 Å.
DOI: 10.17188/1677839
title: Materials Data on Ho3NiGe2 by Materials Project

description: Ho3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (2.97 Å) Ho–Ni bond lengths. There are three shorter (2.97 Å) and two longer (3.06 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Ho–Ni bond length is 2.83 Å. There are a spread of Ho–Ge bond distances ranging from 2.97–3.12 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Ho–Ni bond lengths are 2.80 Å. There are a spread of Ho–Ge bond distances ranging from 2.98–3.59 Å. Ni is bonded in a 9-coordinate geometry to six Ho and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.50 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ho and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Ho and one Ni atom.
DOI: 10.17188/1677840
title: Materials Data on As3P3Pb10(ClO12)2 by Materials Project

description: Pb10As3P3(O12Cl)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.65 Å. Both Pb–Cl bond lengths are 3.19 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.18 Å. Both Pb–Cl bond lengths are 3.17 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.
DOI: 10.17188/1677841
title: Materials Data on PrYMg6 by Materials Project

description: Mg6PrY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent Pr, and three equivalent Y atoms. The Mg–Mg bond length is 3.18 Å. All Mg–Pr bond lengths are 3.70 Å. All Mg–Y bond lengths are 3.68 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.
DOI: 10.17188/1677842
title: Materials Data on CeSmMg2 by Materials Project

description: Mg2SmCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Ce atoms. All Mg–Sm bond lengths are 3.32 Å. All Mg–Ce bond lengths are 3.32 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1677843
title: Materials Data on LiFe2OF3 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