cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679710
title: Materials Data on Mn(CO)5 by Materials Project

description: Mn(CO)5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight Mn(CO)5 clusters. Mn2+ is bonded in a square pyramidal geometry to five C+1.60+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are five inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.
DOI: 10.17188/1679712
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 trigonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.73–2.90 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 trigonal pyramids. There are a spread of Ce–Se bond distances ranging from 2.73–2.91 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1679713
title: Materials Data on Li6Mn5Ni3O16 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: 10.17188/1679714
title: Materials Data on Er3Mg by Materials Project

description: MgEr3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Er atoms. All Mg–Er bond lengths are 3.36 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to four equivalent Mg and eight Er atoms to form a mixture of edge, face, and corner-sharing ErEr8Mg4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.52 Å) Er–Er bond lengths. In the second Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with four equivalent ErEr12 cuboctahedra, edges with sixteen equivalent ErEr8Mg4 cuboctahedra, and faces with sixteen ErEr8Mg4 cuboctahedra. All Er–Er bond lengths are 3.52 Å.
DOI: 10.17188/1679715
title: Materials Data on HfNpO3 by Materials Project

description: NpHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to twelve equivalent O atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Np–O bond lengths are 2.91 Å. Hf is bonded to six equivalent O atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.06 Å. O is bonded in a distorted linear geometry to four equivalent Np and two equivalent Hf atoms.
DOI: 10.17188/1679716
title: Materials Data on U8MnS17 by Materials Project

description: U8MnS17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.74–2.88 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.70–2.83 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.66–2.99 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.32 Å) and four longer (2.48 Å) Mn–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four U4+ atoms to form distorted SU4 trigonal pyramids that share corners with two equivalent SU6 octahedra, corners with six equivalent SU3Mn tetrahedra, corners with two equivalent SU3Mn trigonal pyramids, edges with two equivalent SU3Mn tetrahedra, and an edgeedge with one SU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second S2- site, S2- is bonded to six U4+ atoms to form SU6 octahedra that share corners with four equivalent SU3Mn tetrahedra, corners with four equivalent SU4 trigonal pyramids, and faces with two equivalent SU3Mn trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the fourth S2- site, S2- is bonded to three U4+ and one Mn2+ atom to form distorted SU3Mn tetrahedra that share a cornercorner with one SU6 octahedra, corners with five equivalent SU3Mn tetrahedra, corners with four SU4 trigonal pyramids, edges with two equivalent SU3Mn tetrahedra, and edges with two SU4 trigonal pyramids. The corner-sharing octahedral tilt angles are 53°. In the fifth S2- site, S2- is bonded to three U4+ and one Mn2+ atom to form distorted SU3Mn trigonal pyramids that share corners with two equivalent SU3Mn tetrahedra, corners with three SU4 trigonal pyramids, edges with two equivalent SU3Mn tetrahedra, and a faceface with one SU6 octahedra. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four U4+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.
DOI: 10.17188/1679719
title: Materials Data on Tm6Fe23 by Materials Project

description: Fe23Tm6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.88–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Tm and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded to four equivalent Tm and eight Fe atoms to form a mixture of corner and face-sharing FeTm4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Tm and ten Fe atoms. All Fe–Fe bond lengths are 2.90 Å.
DOI: 10.17188/1679720
title: Materials Data on NbCr3(CuS4)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: 10.17188/1679721
title: Materials Data on Cs2LaBr5 by Materials Project

description: Cs2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–3.98 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.98–3.11 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent Cs1+ and one La3+ atom to form distorted corner-sharing BrCs4La trigonal bipyramids.
DOI: 10.17188/1679722
title: Materials Data on V4O3F5 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: 10.17188/1679723
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe6Mg6 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.30–3.49 Å. In the second Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.48 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with eight equivalent MgCe8Mg4 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe8Mg4 cuboctahedra, and faces with twelve CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.23–3.49 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six CeCe10Mg2 cuboctahedra, edges with twelve MgCe8Mg4 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.17–3.62 Å. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe8Mg4 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with ten MgCe8Mg4 cuboctahedra, and faces with ten CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, faces with four MgCe8Mg4 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.
DOI: 10.17188/1679724
title: Materials Data on TiTeO3 by Materials Project

description: TiTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent TeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.98 Å. Te4+ is bonded to twelve equivalent O2- atoms to form TeO12 cuboctahedra that share corners with twelve equivalent TeO12 cuboctahedra, faces with six equivalent TeO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Te–O bond lengths are 2.80 Å. O2- is bonded in a linear geometry to two equivalent Ti2+ and four equivalent Te4+ atoms.
DOI: 10.17188/1679725
title: Materials Data on Li4Sm3Ge4 by Materials Project

description: Li4Sm3Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li is bonded to three equivalent Sm and four Ge atoms to form distorted LiSm3Ge4 tetrahedra that share a cornercorner with one SmGe6 octahedra, corners with five equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, edges with six equivalent LiSm3Ge4 tetrahedra, and faces with four equivalent LiSm3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (3.10 Å) and one longer (3.17 Å) Li–Sm bond lengths. There are a spread of Li–Ge bond distances ranging from 2.62–2.70 Å. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six Ge atoms to form SmGe6 octahedra that share corners with four equivalent LiSm3Ge4 tetrahedra, edges with two equivalent SmGe6 octahedra, and edges with eight equivalent LiSm3Ge4 tetrahedra. There are four shorter (3.06 Å) and two longer (3.12 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Li and six Ge atoms. There are two shorter (3.17 Å) and four longer (3.18 Å) Sm–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Sm, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Li and three Sm atoms.
DOI: 10.17188/1679727
title: Materials Data on Mn3(AsO7)2 by Materials Project

description: Mn3(AsO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn6+ sites. In the first Mn6+ site, Mn6+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.60–2.08 Å. In the second Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the third Mn6+ site, Mn6+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.01 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of As–O bond distances ranging from 1.70–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn6+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn6+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Mn6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mn6+ atom.
DOI: 10.17188/1679728
title: Materials Data on PmSmGa2 by Materials Project

description: SmPmGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Sm–Ga bond lengths are 3.17 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pm–Ga bond lengths are 3.17 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.
DOI: 10.17188/1679729
title: Materials Data on Li7VO5F 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: 10.17188/1679730
title: Materials Data on CoOF 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: 10.17188/1679731
title: Materials Data on LiVCO4 by Materials Project

description: LiVCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of V–O bond distances ranging from 1.97–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1679732
title: Materials Data on VCrGeC by Materials Project

description: (Cr0.5V0.5)2GeC is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All V–Ge bond lengths are 2.66 Å. All V–C bond lengths are 2.03 Å. Cr is bonded in a 6-coordinate geometry to three equivalent Ge and three equivalent C atoms. All Cr–Ge bond lengths are 2.59 Å. All Cr–C bond lengths are 1.99 Å. Ge is bonded in a 12-coordinate geometry to three equivalent V and three equivalent Cr atoms. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Cr atoms to form edge-sharing CCr6 octahedra. In the second C site, C is bonded to six equivalent V atoms to form edge-sharing CV6 octahedra.
DOI: 10.17188/1679733
title: Materials Data on Er3Fe2Ge3 by Materials Project

description: Er3Fe2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to four equivalent Fe and seven Ge atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.14 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.28 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four equivalent Fe and five Ge atoms. All Er–Fe bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.87–3.25 Å. Fe is bonded in a 4-coordinate geometry to six Er and four Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.36–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.84 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Fe atoms.
DOI: 10.17188/1679734
title: Materials Data on LiCr(PO3)4 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: 10.17188/1679735
title: Materials Data on BaPdO3 by Materials Project

description: BaPdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent PdO6 octahedra. All Ba–O bond lengths are 2.92 Å. Pd4+ is bonded to six equivalent O2- atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Pd4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1679737
title: Materials Data on Li4CrP2O9 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