cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716116
title: Materials Data on Th(PO3)4 by Materials Project

description: Th(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.59 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.50 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.66 Å. In the third P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.52 Å. In the fourth P5+ site, P5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.82 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in an L-shaped geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one P5+ atom.
DOI: 10.17188/1716117
title: Materials Data on Ca5(CoN3)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: 10.17188/1716118
title: Materials Data on LiAgHg2 by Materials Project

description: LiAgHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiAgHg2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Hg atoms. Both Li–Hg bond lengths are 2.68 Å. Ag is bonded in a linear geometry to two equivalent Hg atoms. Both Ag–Hg bond lengths are 2.79 Å. Hg is bonded in a linear geometry to one Li and one Ag atom.
DOI: 10.17188/1716119
title: Materials Data on Sr(NO5)2 by Materials Project

description: Sr(NO4)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two Sr(NO4)2 sheets oriented in the (0, 1, 0) direction. In each Sr(NO4)2 sheet, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.13 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Sr and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Sr and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1716120
title: Materials Data on SbH5(Cl3O)2 by Materials Project

description: SbCl6H5O2 is Halite, Rock Salt-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules and four SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.44 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1716121
title: Materials Data on Fe(MoS2)2 by Materials Project

description: FeMo2S4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.58 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mo–S bond distances ranging from 2.37–2.59 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.61 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six FeS6 octahedra, edges with six MoS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mo–S bond distances ranging from 2.37–2.63 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve MoS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two MoS6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–S bond distances ranging from 2.34–2.52 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.50+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Mo+2.50+ and two Fe3+ atoms.
DOI: 10.17188/1716122
title: Materials Data on Cr(BMo)2 by Materials Project

description: Cr(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.33 Å) and four longer (2.34 Å) Mo–B bond lengths. Cr2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Cr–B bond lengths are 2.35 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Mo2+, two equivalent Cr2+, and one B3- atom. The B–B bond length is 1.88 Å.
DOI: 10.17188/1716124
title: Materials Data on SrLaTiFeO6 by Materials Project

description: SrLa(FeTi)O6 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.46 Å) and two longer (2.84 Å) Sr–O bond lengths. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.36 Å) and two longer (2.84 Å) La–O bond lengths. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Ti–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra. All Fe–O bond lengths are 1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OSr2La2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, one Ti4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Ti4+, and one Fe3+ atom.
DOI: 10.17188/1716125
title: Materials Data on Mn7CdO12 by Materials Project

description: Mn7CdO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.95 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. In the third Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 1.96 Å. Cd2+ is bonded to twelve O2- atoms to form CdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are six shorter (2.61 Å) and six longer (2.77 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.14+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.14+ and one Cd2+ atom.
DOI: 10.17188/1716126
title: Materials Data on Fe6O7F5 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: 10.17188/1716127
title: Materials Data on VO2 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: 10.17188/1716128
title: Materials Data on Co(CuO3)2 by Materials Project

description: Co(CuO3)2 crystallizes in the orthorhombic Fmmm space group. The structure is one-dimensional and consists of four Co(CuO3)2 ribbons oriented in the (0, 1, 0) direction. Co is bonded in a square co-planar geometry to four equivalent O atoms. All Co–O bond lengths are 1.77 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.82 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the second O site, O is bonded in a water-like geometry to one Co and one Cu atom.
DOI: 10.17188/1716129
title: Materials Data on Li2VF5 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: 10.17188/1716130
title: Materials Data on NaNbFe(PO4)3 by Materials Project

description: NaFeNb(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.64 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.01 Å) Nb–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.04 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.
DOI: 10.17188/1716131
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.76 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.76 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1716132
title: Materials Data on TaN2Cl5 by Materials Project

description: (Ta2NCl10)2(N2)3 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Ta2NCl10 clusters. In each Ta2NCl10 cluster, Ta5+ is bonded to one N and five Cl1- atoms to form corner-sharing TaNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Ta–N bond length is 2.13 Å. There are one shorter (2.32 Å) and four longer (2.35 Å) Ta–Cl bond lengths. N is bonded in a linear geometry to two equivalent Ta5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.
DOI: 10.17188/1716133
title: Materials Data on Zn10Ni(B4Rh9)2 by Materials Project

description: NiZn10(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 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 2.13 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.68 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.25 Å) Rh–B bond lengths. In the third 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 2.83 Å. All Rh–B bond lengths are 2.22 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 2.60–2.88 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 Ni, four equivalent Zn, and two equivalent B atoms. Both Rh–Ni 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 2.14 Å. Ni 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 2.55 Å. Both Zn–B bond lengths are 2.60 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. 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: 10.17188/1716134
title: Materials Data on Li5AuO4 by Materials Project

description: Li5AuO4 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. O2- is bonded to five Li1+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing OLi5Au octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1716135
title: Materials Data on Ba3Nb2NiO9 by Materials Project

description: Ba3NiNb2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent NiO6 octahedra, and faces with five equivalent NbO6 octahedra. There are six shorter (2.92 Å) and six longer (2.94 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent NiO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.91 Å) and six longer (2.92 Å) Ba–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NiO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.96 Å) and three longer (2.12 Å) Nb–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Ni–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Nb5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1716136
title: Materials Data on Ta2(PdRu)3 by Materials Project

description: Ta2(RuPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ta is bonded to six Ru and six Pd atoms to form TaPd6Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent TaPd6Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with twelve PdTa4Pd2Ru6 cuboctahedra, faces with six equivalent TaPd6Ru6 cuboctahedra, and faces with six PdTa4Pd2Ru6 cuboctahedra. There are a spread of Ta–Ru bond distances ranging from 2.71–2.78 Å. All Ta–Pd bond lengths are 2.81 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ta and four equivalent Pd atoms to form distorted RuTa4Pd4 cuboctahedra that share corners with eight equivalent TaPd6Ru6 cuboctahedra, corners with sixteen PdTa4Pd2Ru6 cuboctahedra, edges with four equivalent TaPd6Ru6 cuboctahedra, edges with four equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd2Ru6 cuboctahedra, and faces with two equivalent PdTa4Pd4Ru4 cuboctahedra. All Ru–Pd bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and eight Pd atoms. There are four shorter (2.78 Å) and four longer (2.81 Å) Ru–Pd bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and four equivalent Pd atoms. All Ru–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ta, six Ru, and two equivalent Pd atoms to form distorted PdTa4Pd2Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent PdTa4Pd2Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd4Ru4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra. Both Pd–Pd bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to four equivalent Ta, four equivalent Ru, and four equivalent Pd atoms to form distorted PdTa4Pd4Ru4 cuboctahedra that share corners with four equivalent PdTa4Pd4Ru4 cuboctahedra, corners with eight equivalent RuTa4Pd4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, edges with eight equivalent PdTa4Pd2Ru6 cuboctahedra, faces with two equivalent RuTa4Pd4 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra.
DOI: 10.17188/1716137
title: Materials Data on Li2Mn2Si2O9 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