cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707885
title: Materials Data on NiS2O9 by Materials Project

description: NiO4SO2SO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four sulfur dioxide molecules, four sulfur trioxide molecules, and four NiO4 clusters. In each NiO4 cluster, Ni is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Ni–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Ni and one O atom.
DOI: 10.17188/1707886
title: Materials Data on Li4Ti3(NiO4)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: 10.17188/1707887
title: Materials Data on KFeBr4 by Materials Project

description: KFeBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.47–3.52 Å. Fe3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.36 Å) and two longer (2.37 Å) Fe–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Fe3+ atom.
DOI: 10.17188/1707888
title: Materials Data on BaIn9Ir2 by Materials Project

description: BaIr2In9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent In atoms to form face-sharing BaIn12 cuboctahedra. All Ba–In bond lengths are 3.90 Å. Ir is bonded in a 9-coordinate geometry to nine In atoms. There are three shorter (2.60 Å) and six longer (2.93 Å) Ir–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the second In site, In is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1707889
title: Materials Data on Li2VFeP2(HO5)2 by Materials Project

description: Li2VFeP2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.04 Å) and four longer (2.05 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V3+, one Fe3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one P5+ atom.
DOI: 10.17188/1707891
title: Materials Data on Sr by Materials Project

description: Sr is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr atoms to form a mixture of corner and edge-sharing SrSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.77 Å) and two longer (3.88 Å) Sr–Sr bond lengths.
DOI: 10.17188/1707892
title: Materials Data on FeMo2H7O11 by Materials Project

description: Mo2FeH7O11 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mo2FeH7O11 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. There are seven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.23 Å) H–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1707893
title: Materials Data on Na2Cd3P4NClO14 by Materials Project

description: (Na2Cd3P4O14Cl)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Na2Cd3P4O14Cl framework. In the Na2Cd3P4O14Cl framework, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted CdClO5 octahedra that share corners with two CdClO5 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one CdCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–85°. There are a spread of Cd–O bond distances ranging from 2.27–2.37 Å. The Cd–Cl bond length is 2.88 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CdCl2O4 octahedra that share corners with four CdClO5 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CdClO5 octahedra. The corner-sharing octahedra tilt angles range from 0–85°. There are two shorter (2.19 Å) and two longer (2.37 Å) Cd–O bond lengths. There are one shorter (2.68 Å) and one longer (2.74 Å) Cd–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CdClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdClO5 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cd2+, and one P5+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Cd2+ atoms.
DOI: 10.17188/1707894
title: Materials Data on La4Ni3WO12 by Materials Project

description: La4WNi3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent WO6 octahedra, and faces with six NiO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–3.01 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.97 Å) W–O bond length. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent WO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent NiO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and two longer (2.07 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.03 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two Ni2+ atoms to form a mixture of distorted edge, corner, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent La3+, one W6+, and one Ni2+ atom.
DOI: 10.17188/1707895
title: Materials Data on SrHg3 by Materials Project

description: SrHg3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded to twelve Hg atoms to form a mixture of face and corner-sharing SrHg12 cuboctahedra. There are a spread of Sr–Hg bond distances ranging from 3.41–3.58 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Sr atoms. In the second Hg site, Hg is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sr atoms.
DOI: 10.17188/1707896
title: Materials Data on K2AsAuBr6 by Materials Project

description: K2AuAsBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent AuBr6 octahedra, and faces with four equivalent AsBr6 octahedra. All K–Br bond lengths are 3.86 Å. Au1- is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AsBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.78 Å. As5+ is bonded to six equivalent Br1- atoms to form AsBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Br bond lengths are 2.68 Å. Br1- is bonded to four equivalent K1+, one Au1-, and one As5+ atom to form a mixture of distorted face, edge, and corner-sharing BrK4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1707897
title: Materials Data on K2LiMn2O4 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: 10.17188/1707898
title: Materials Data on Rb2BiF5 by Materials Project

description: Rb2BiF5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.56 Å. Bi3+ is bonded to six F1- atoms to form corner-sharing BiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–F bond distances ranging from 2.24–2.36 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Rb1+ and one Bi3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Bi3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+ and one Bi3+ atom.
DOI: 10.17188/1707899
title: Materials Data on LiFeSiO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1707900
title: Materials Data on GaO by Materials Project

description: GaO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ga2+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. There are three shorter (2.08 Å) and one longer (2.15 Å) Ga–O bond lengths. O2- is bonded to four equivalent Ga2+ atoms to form corner-sharing OGa4 tetrahedra.
DOI: 10.17188/1707901
title: Materials Data on HfCrGe2 by Materials Project

description: HfCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.75–3.00 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.77–2.88 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 2.45–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted edge-sharing CrGe6 cuboctahedra. There are a spread of Cr–Ge bond distances ranging from 2.51–2.59 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Hf, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Cr, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1707902
title: Materials Data on PuP2H6(CO3)2 by Materials Project

description: PuP2H6(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PuP2H6(CO3)2 sheet oriented in the (1, 0, 0) direction. Pu4+ is bonded to six O2- atoms to form PuO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Pu–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent PuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–38°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent PuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–42°. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pu4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pu4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one P5+ atom.
DOI: 10.17188/1707904
title: Materials Data on PuTe3 by Materials Project

description: PuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuTe3 sheets oriented in the (0, 1, 0) direction. Pu6+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Pu–Te bond distances ranging from 3.19–3.24 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five equivalent Pu6+ atoms to form a mixture of distorted edge and corner-sharing TePu5 trigonal bipyramids. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Pu6+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.08 Å. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Pu6+ and four equivalent Te2- atoms.
DOI: 10.17188/1707905
title: Materials Data on Na2LiSmCl6 by Materials Project

description: (Na)2LiSmCl6 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 LiSmCl6 framework. In the LiSmCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent SmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.53 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.67 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Sm3+ atom.
DOI: 10.17188/1707907
title: Materials Data on LiCrPO4 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: 10.17188/1707908
title: Materials Data on FeHC2O3 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