cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1672538
title: Materials Data on Ba2FeBrO3 by Materials Project

description: Ba2FeO3Br crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Ba2FeO3Br sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. All Ba–Br bond lengths are 3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There are one shorter (1.91 Å) and four longer (2.10 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa5Fe octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 19–56°. In the third O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with eight OBa5Fe octahedra, edges with two equivalent OBa4Fe2 octahedra, and faces with six OBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the fourth O2- site, O2- is bonded to five Ba2+ and one Fe3+ atom to form distorted OBa5Fe octahedra that share corners with sixteen OBa4Fe2 octahedra, edges with eight OBa5Fe octahedra, and faces with four equivalent OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1672539
title: Materials Data on Cs2ScAgCl6 by Materials Project

description: Cs2ScAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.75 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.51 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.79 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Ag1+ atom.
DOI: 10.17188/1672540
title: Materials Data on Sr2LiLaTaO6 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: 10.17188/1672541
title: Materials Data on Tb6Al43V4 by Materials Project

description: Tb6V4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, one V, and fifteen Al atoms. The Tb–Tb bond length is 3.44 Å. The Tb–V bond length is 3.52 Å. There are a spread of Tb–Al bond distances ranging from 3.06–3.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VTb2Al10 cuboctahedra and edges with six equivalent AlAl10V2 cuboctahedra. There are six shorter (2.67 Å) and six longer (2.83 Å) V–Al bond lengths. In the second V site, V is bonded to two equivalent Tb and ten Al atoms to form distorted VTb2Al10 cuboctahedra that share corners with four VAl12 cuboctahedra, an edgeedge with one AlAl10V2 cuboctahedra, and faces with six AlAl10V2 cuboctahedra. There are a spread of V–Al bond distances ranging from 2.57–2.69 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.99 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, one V, and seven Al atoms. There are one shorter (2.78 Å) and two longer (2.82 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to two equivalent V and ten Al atoms to form distorted AlAl10V2 cuboctahedra that share corners with four equivalent AlTb3Al9 cuboctahedra, edges with three VAl12 cuboctahedra, faces with two equivalent VTb2Al10 cuboctahedra, and faces with two equivalent AlAl10V2 cuboctahedra. There are two shorter (2.76 Å) and four longer (2.90 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to three equivalent Tb and nine Al atoms to form AlTb3Al9 cuboctahedra that share corners with six AlAl10V2 cuboctahedra, faces with two equivalent AlTb3Al9 cuboctahedra, and faces with three equivalent VTb2Al10 cuboctahedra. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two V, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, one V, and nine Al atoms. Both Al–Al bond lengths are 2.97 Å.
DOI: 10.17188/1672542
title: Materials Data on LiFe2(PO4)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: 10.17188/1672544
title: Materials Data on MgNi9O13 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: 10.17188/1672545
title: Materials Data on Tb2Cr3O19 by Materials Project

description: Tb2Cr3O17O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Tb2Cr3O17 framework. In the Tb2Cr3O17 framework, there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Tb–O bond distances ranging from 2.22–3.11 Å. In the second Tb site, Tb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the third Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Tb and one Cr atom. In the second O site, O is bonded in a distorted water-like geometry to one Tb and one Cr atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Tb and one Cr atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Tb and one Cr atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Tb and one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Tb and one Cr atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Tb atom. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Tb and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Tb atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Tb atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1672546
title: Materials Data on Cs2LaN5O17 by Materials Project

description: Cs2LaN5O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs is bonded to eight O atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent LaO12 cuboctahedra, corners with four equivalent CsO8 hexagonal bipyramids, an edgeedge with one LaO12 cuboctahedra, and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.06–3.38 Å. La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent CsO8 hexagonal bipyramids and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of La–O bond distances ranging from 2.60–2.77 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Cs, one La, and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs, one La, and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a single-bond geometry to one La atom.
DOI: 10.17188/1672547
title: Materials Data on Er2Ni7 by Materials Project

description: Er2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.80–3.08 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. In the fifth Er site, Er is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Er–Ni bond distances ranging from 2.84–3.25 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Er and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiEr4Ni8 cuboctahedra. Both Ni–Er bond lengths are 3.06 Å. There are four shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Er and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiEr4Ni8 cuboctahedra. Both Ni–Er bond lengths are 3.06 Å. There are four shorter (2.44 Å) and two longer (2.46 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Er and six equivalent Ni atoms to form NiEr6Ni6 cuboctahedra that share corners with twelve equivalent NiEr5Ni7 cuboctahedra, edges with six equivalent NiEr6Ni6 cuboctahedra, and faces with eighteen equivalent NiEr5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six Ni atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and six Ni atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiEr4Ni8 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to five Er and seven Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiEr5Ni7 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four Er and eight Ni atoms to form NiEr4Ni8 cuboctahedra that share corners with sixteen NiEr5Ni7 cuboctahedra, edges with ten NiEr4Ni8 cuboctahedra, and faces with ten NiEr4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å.
DOI: 10.17188/1672548
title: Materials Data on Cs2GaAuCl6 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: 10.17188/1672551
title: Materials Data on LiCr(Si2O5)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: 10.17188/1672552
title: Materials Data on Zn2FeS3 by Materials Project

description: FeZn2S3 is Chalcopyrite-like structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten equivalent ZnS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Fe–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra and corners with seven equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Fe2 tetrahedra. In the second S2- site, S2- is bonded to one Fe2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Fe tetrahedra.
DOI: 10.17188/1672553
title: Materials Data on KBa4(FeAs)10 by Materials Project

description: KBa4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight As3- atoms. All K–As bond lengths are 3.43 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Ba–As bond distances ranging from 3.39–3.47 Å. There are three inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.32 Å) Fe–As bond lengths. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are one shorter (2.31 Å) and three longer (2.32 Å) Fe–As bond lengths. In the third Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three Ba2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to one K1+, three Ba2+, and four Fe+2.10+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Ba2+ and four Fe+2.10+ atoms.
DOI: 10.17188/1672554
title: Materials Data on La2CdIn by Materials Project

description: La2CdIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent In atoms. All La–Cd bond lengths are 3.43 Å. All La–In bond lengths are 3.43 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent La atoms. In is bonded in a body-centered cubic geometry to eight equivalent La atoms.
DOI: 10.17188/1672555
title: Materials Data on K2PdC2 by Materials Project

description: K2PdC2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a trigonal planar geometry to three equivalent C2- atoms. All K–C bond lengths are 3.04 Å. Pd2+ is bonded in a linear geometry to two equivalent C2- atoms. Both Pd–C bond lengths are 2.01 Å. C2- is bonded to three equivalent K1+, one Pd2+, and one C2- atom to form distorted corner-sharing CK3PdC trigonal bipyramids. The C–C bond length is 1.27 Å.
DOI: 10.17188/1672556
title: Materials Data on AlPdO3 by Materials Project

description: PdAlO3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent PdO6 octahedra. All Pd–O bond lengths are 2.12 Å. In the second Pd site, Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent AlO5 trigonal bipyramids and edges with six equivalent PdO6 octahedra. All Pd–O bond lengths are 2.13 Å. Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with six PdO6 octahedra and corners with six equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Pd and one Al atom to form a mixture of distorted edge and corner-sharing OAlPd3 tetrahedra. In the second O site, O is bonded to three equivalent Pd and one Al atom to form a mixture of distorted edge and corner-sharing OAlPd3 tetrahedra. In the third O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms.
DOI: 10.17188/1672557
title: Materials Data on YbNbO3 by Materials Project

description: YbNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Yb–O bond lengths are 2.84 Å. Nb3+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Nb3+ atoms.
DOI: 10.17188/1672559
title: Materials Data on TcO2 by Materials Project

description: TcO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Tc4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.96 Å) and four longer (2.03 Å) Tc–O bond length. O2- is bonded in a distorted T-shaped geometry to three equivalent Tc4+ atoms.
DOI: 10.17188/1672560
title: Materials Data on Rb2TcI6 by Materials Project

description: Rb2TcI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, and faces with four equivalent TcI6 octahedra. All Rb–I bond lengths are 4.03 Å. Tc4+ is bonded to six equivalent I1- atoms to form TcI6 octahedra that share faces with eight equivalent RbI12 cuboctahedra. All Tc–I bond lengths are 2.74 Å. I1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Tc4+ atom.
DOI: 10.17188/1672561
title: Materials Data on Li4V2F9 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