cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741332
title: Materials Data on Na3Au(SO2)4 by Materials Project

description: Na3(SO2)4Au crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four gold molecules and one Na3(SO2)4 framework. In the Na3(SO2)4 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.84 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.99 Å. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2+ site, S2+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.48 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S2+ atom.
DOI: 10.17188/1741333
title: Materials Data on Rb2BiAuCl6 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: 10.17188/1741334
title: Materials Data on Rh3Cl4 by Materials Project

description: Rh3Cl4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Rh is bonded in a square co-planar geometry to four equivalent Cl atoms. All Rh–Cl bond lengths are 2.33 Å. Cl is bonded in a trigonal planar geometry to three equivalent Rh atoms.
DOI: 10.17188/1741335
title: Materials Data on V4O5F7 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: 10.17188/1741336
title: Materials Data on CSN2 by Materials Project

description: CN2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ac1nqnjj molecules. C4+ is bonded in a distorted bent 120 degrees geometry to two N1- atoms. Both C–N bond lengths are 1.35 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a water-like geometry to one C4+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N1- site, N1- is bonded in a water-like geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. S2- is bonded in a water-like geometry to two N1- atoms.
DOI: 10.17188/1741338
title: Materials Data on Zr4Co4Si7 by Materials Project

description: Zr4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to seven Si+1.71- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent ZrSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Zr–Si bond distances ranging from 2.76–2.87 Å. In the second Zr2+ site, Zr2+ is bonded to seven Si+1.71- atoms to form ZrSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, an edgeedge with one ZrSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Zr–Si bond distances ranging from 2.73–2.89 Å. Co1+ is bonded to six Si+1.71- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight ZrSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four ZrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–35°. There are four shorter (2.38 Å) and two longer (2.40 Å) Co–Si bond lengths. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to one Zr2+, four equivalent Co1+, and one Si+1.71- atom. The Si–Si bond length is 2.38 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Zr2+ and two equivalent Si+1.71- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Zr2+ and four equivalent Co1+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Zr2+ and four equivalent Co1+ atoms.
DOI: 10.17188/1741340
title: Materials Data on Tl2CuSe2 by Materials Project

description: CuTl2Se2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one CuTl2Se2 cluster. Cu2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.22 Å. Tl1+ is bonded in a single-bond geometry to one Se2- atom. The Tl–Se bond length is 2.64 Å. Se2- is bonded in a linear geometry to one Cu2+ and one Tl1+ atom.
DOI: 10.17188/1741341
title: Materials Data on MgHgPd2 by Materials Project

description: MgPd2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Hg atoms. All Mg–Pd bond lengths are 2.82 Å. All Mg–Hg bond lengths are 3.26 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Hg atoms. All Pd–Hg bond lengths are 2.82 Å. Hg is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Pd atoms.
DOI: 10.17188/1741342
title: Materials Data on Li2Ti2V5O12 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: 10.17188/1741343
title: Materials Data on K2NaAsCl6 by Materials Project

description: K2NaAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All K–Cl bond lengths are 3.71 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.50 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one As3+ atom.
DOI: 10.17188/1741344
title: Materials Data on Sm(Co2B)6 by Materials Project

description: SmCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Sm–B bond lengths are 3.05 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. All Co–B bond lengths are 2.10 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. There are two shorter (2.03 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Sm3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1741345
title: Materials Data on VZn(Si2O5)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: 10.17188/1741346
title: Materials Data on Er2Mn3Sb3O14 by Materials Project

description: Er2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.50 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.59 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.25–2.56 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are four shorter (1.97 Å) and two longer (2.14 Å) Mn–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.98 Å) and four longer (2.00 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–55°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Er3+ and two Mn+2.33+ atoms to form OEr2Mn2 tetrahedra that share corners with six OEr2Mn2 tetrahedra and an edgeedge with one OEr2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Er3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr2MnSb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Mn+2.33+, and two Sb5+ atoms.
DOI: 10.17188/1741347
title: Materials Data on CrFeRhS4 by Materials Project

description: CrFeRhS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent RhS6 octahedra. All Cr–S bond lengths are 2.41 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent RhS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.40 Å) and two longer (2.41 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cr3+, one Fe2+, and two equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing SCrFeRh2 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cr3+, one Fe2+, and one Rh3+ atom.
DOI: 10.17188/1741348
title: Materials Data on FeGeO3 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: 10.17188/1741349
title: Materials Data on Li3Ni(OF)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: 10.17188/1741350
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1741351
title: Materials Data on U5Sb4 by Materials Project

description: U5Sb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to two equivalent U and six equivalent Sb atoms. Both U–U bond lengths are 3.07 Å. All U–Sb bond lengths are 3.30 Å. In the second U site, U is bonded to seven Sb atoms to form a mixture of distorted face, edge, and corner-sharing USb7 pentagonal bipyramids. There are a spread of U–Sb bond distances ranging from 3.09–3.18 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six equivalent U atoms to form distorted face-sharing SbU6 octahedra. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine U atoms.
DOI: 10.17188/1741352
title: Materials Data on Ba3Be2B5HO13 by Materials Project

description: Ba3Be2B5HO13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.65–3.07 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 2.63–2.99 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.81 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Be2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one Be2+, and one B3+ atom.
DOI: 10.17188/1741353
title: Materials Data on Nd3Y3(Fe5O12)2 by Materials Project

description: Nd3Y3(Fe5O12)2 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Nd–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.49 Å) Y–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–54°. All Fe–O bond lengths are 1.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Fe3+ atoms.
DOI: 10.17188/1741354
title: Materials Data on Rb2Zn5Sb4 by Materials Project

description: Rb2Zn5Sb4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to two equivalent Rb1+ and eight Sb3- atoms. Both Rb–Rb bond lengths are 3.91 Å. There are a spread of Rb–Sb bond distances ranging from 3.74–4.07 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.73–2.84 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.94 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing ZnSb4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.82 Å) Zn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and five Zn2+ atoms.
DOI: 10.17188/1741355
title: Materials Data on BS2 by Materials Project

description: BS2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four borothiine-2,4,6-trithiol molecules. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.82 Å) B–S bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.82 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S+1.50- atoms. There is one shorter (1.78 Å) and two longer (1.82 Å) B–S bond length. There are six inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom. In the second S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two B3+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1741356
title: Materials Data on Li2H6PtO6 by Materials Project

description: Li2PtH6O6 crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one Li2PtH6O6 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with three equivalent LiO6 octahedra and edges with three equivalent PtO6 octahedra. All Li–O bond lengths are 2.14 Å. Pt4+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share edges with six equivalent LiO6 octahedra. All Pt–O bond lengths are 2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one Pt4+, and one H1+ atom.
DOI: 10.17188/1741357
title: Materials Data on TiGaTc2 by Materials Project

description: TiTc2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TiTc2Ga ribbons oriented in the (1, 0, 0) direction. Ti3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Ti–Tc bond lengths are 2.17 Å. Tc3- is bonded in a linear geometry to one Ti3+ and one Ga3+ atom. The Tc–Ga bond length is 2.51 Å. Ga3+ is bonded in a linear geometry to two equivalent Tc3- atoms.