cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663421
title: Materials Data on Mn6BiPO12 by Materials Project

description: BiMn6PO12 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 2.02–2.37 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.48 Å) Bi–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.67+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OMn3Bi tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mn+2.67+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OMn3Bi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn+2.67+ and one P5+ atom.
DOI: 10.17188/1663422
title: Materials Data on Li3V4F19 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: 10.17188/1663423
title: Materials Data on Li3Cd by Materials Project

description: Li3Cd crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the second Li site, Li is bonded to twelve Li atoms to form a mixture of edge, corner, and face-sharing LiLi12 cuboctahedra. All Li–Li bond lengths are 3.16 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Li bond lengths are 3.00 Å. All Li–Cd bond lengths are 2.95 Å. In the fourth Li site, Li is bonded to sixteen Li atoms to form a mixture of edge, corner, and face-sharing LiLi16 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.00–6.32 Å. In the fifth Li site, Li is bonded in a 12-coordinate geometry to three equivalent Li and three equivalent Cd atoms. All Li–Cd bond lengths are 2.95 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Li atoms.
DOI: 10.17188/1663424
title: Materials Data on BaCrCdF7 by Materials Project

description: BaCrCdF7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–3.25 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cr–F bond distances ranging from 1.92–1.97 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with four equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Cd–F bond distances ranging from 2.20–2.35 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.72 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Cr3+, and one Cd2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cr3+, and one Cd2+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cr3+, and one Cd2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cr3+, and one Cd2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Cd2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Cr3+, and one Cd2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr3+ atom.
DOI: 10.17188/1663425
title: Materials Data on GaFeNiO4 by Materials Project

description: FeNiGaO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent NiO6 octahedra and corners with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.91 Å) and two longer (1.95 Å) Fe–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent GaO6 octahedra. All Ni–O bond lengths are 2.08 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Ni2+, and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, two equivalent Ni2+, and one Ga3+ atom.
DOI: 10.17188/1663426
title: Materials Data on Li5Mn3O8 by Materials Project

description: Li5Mn3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are three shorter (1.94 Å) and three longer (2.46 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are three shorter (2.15 Å) and three longer (2.18 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li–O bond lengths are 2.12 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are three shorter (1.99 Å) and three longer (2.05 Å) Mn–O bond lengths. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°.
DOI: 10.17188/1663429
title: Materials Data on Li3Pr3(TeO6)2 by Materials Project

description: Li3Pr3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.96 Å. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.59 Å) Pr–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Pr3+, and one Te6+ atom.
DOI: 10.17188/1663430
title: Materials Data on La4C2I5 by Materials Project

description: La4C2I5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to four equivalent C+3.50- and four I1- atoms. All La–C bond lengths are 2.78 Å. There are a spread of La–I bond distances ranging from 3.27–3.49 Å. In the second La3+ site, La3+ is bonded to one C+3.50- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.33 Å. There are a spread of La–I bond distances ranging from 3.22–3.68 Å. C+3.50- is bonded in a 2-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms.
DOI: 10.17188/1663431
title: Materials Data on YCdRh2 by Materials Project

description: YRh2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 2.88 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms. All Rh–Cd bond lengths are 2.88 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1663432
title: Materials Data on KBiS2 by Materials Project

description: KBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–S bond lengths are 3.24 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Bi–S bond lengths are 2.87 Å. S2- is bonded to three equivalent K1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SK3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1663434
title: Materials Data on Ho(BRh)4 by Materials Project

description: Ho(RhB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) Ho–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.14 Å) Ho–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Ho and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1663435
title: Materials Data on YGePd2 by Materials Project

description: YPd2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPd2Ge ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.40 Å. Pd is bonded in a linear geometry to one Y and one Ge atom. The Pd–Ge bond length is 2.37 Å. Ge is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1663436
title: Materials Data on LiVCdF6 by Materials Project

description: LiVCdF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 2.06 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent CdF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All V–F bond lengths are 1.98 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. All Cd–F bond lengths are 2.28 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Cd2+ atom.
DOI: 10.17188/1663438
title: Materials Data on NdAlSi2 by Materials Project

description: NdAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Nd–Si bond distances ranging from 3.08–3.17 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.57 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Nd and four equivalent Al atoms.
DOI: 10.17188/1663439
title: Materials Data on Ru2Au2N10Cl12O by Materials Project

description: Ru2Au(N5Cl3)2AuCl4Cl2O crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two chlorine monoxide molecules, two AuCl4 clusters, and two Ru2Au(N5Cl3)2 clusters. In each AuCl4 cluster, Au5+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In each Ru2Au(N5Cl3)2 cluster, Ru5+ is bonded in a 5-coordinate geometry to five N+0.60- atoms. There are a spread of Ru–N bond distances ranging from 1.72–2.32 Å. Au5+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.32 Å) Au–Cl bond lengths. There are five inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 2.76 Å. In the second N+0.60- site, N+0.60- is bonded in a distorted L-shaped geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the third N+0.60- site, N+0.60- is bonded in an L-shaped geometry to one Ru5+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the fourth N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru5+ atom. In the fifth N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two N+0.60- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ and two equivalent N+0.60- atoms.
DOI: 10.17188/1663440
title: Materials Data on Ho3Er9(MnBi2)2 by Materials Project

description: Er9Ho3(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the second Er site, Er is bonded to two equivalent Mn and two Bi atoms to form distorted corner-sharing ErMn2Bi2 tetrahedra. Both Er–Mn bond lengths are 2.87 Å. Both Er–Bi bond lengths are 3.23 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Er–Mn bond lengths are 2.87 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Er–Bi bond lengths. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the fifth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. All Er–Bi bond lengths are 3.32 Å. In the sixth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the seventh Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.22 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. In the ninth Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. There are two shorter (3.31 Å) and two longer (3.32 Å) Er–Bi bond lengths. There are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to seven Er and two equivalent Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to five Er and four Ho atoms. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Er and two Ho atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to eight Er and one Ho atom.
DOI: 10.17188/1663441
title: Materials Data on CaSnO6 by Materials Project

description: CaSnO6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–O bond lengths are 2.34 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–O bond lengths are 2.06 Å. O is bonded in a linear geometry to one Ca and one Sn atom.
DOI: 10.17188/1663443
title: Materials Data on TaB2Mo3C2 by Materials Project

description: TaMo3B2C2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ta3+ is bonded to one B3- and five C4- atoms to form distorted TaBC5 square pyramids that share corners with four equivalent TaBC5 square pyramids, edges with four equivalent TaBC5 square pyramids, and edges with four equivalent MoBC5 square pyramids. The Ta–B bond length is 2.74 Å. There are one shorter (2.20 Å) and four longer (2.21 Å) Ta–C bond lengths. There are three inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to one B3- and five C4- atoms to form distorted MoBC5 square pyramids that share corners with four equivalent MoBC5 square pyramids, edges with four equivalent TaBC5 square pyramids, and edges with four equivalent MoBC5 square pyramids. The Mo–B bond length is 2.73 Å. There are one shorter (2.19 Å) and four longer (2.21 Å) Mo–C bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to six B3- and one C4- atom. There are four shorter (2.34 Å) and two longer (2.37 Å) Mo–B bond lengths. The Mo–C bond length is 2.08 Å. In the third Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to six B3- and one C4- atom. All Mo–B bond lengths are 2.32 Å. The Mo–C bond length is 2.16 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ta3+, six Mo+3.67+, and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Mo+3.67+ and two equivalent B3- atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Ta3+ and five Mo+3.67+ atoms to form a mixture of edge and corner-sharing CTaMo5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second C4- site, C4- is bonded to four equivalent Ta3+ and two Mo+3.67+ atoms to form CTa4Mo2 octahedra that share corners with four equivalent CTa4Mo2 octahedra and edges with eight CTaMo5 octahedra. The corner-sharing octahedral tilt angles are 7°.
DOI: 10.17188/1663444
title: Materials Data on Li3FePCO7 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