cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1198770
title: Materials Data on U3S5 by Materials Project

description: U3S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.64–2.82 Å. In the second U+3.33+ site, U+3.33+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.77–2.97 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 trigonal bipyramids that share corners with six SU5 square pyramids, corners with four equivalent SU5 trigonal bipyramids, corners with four equivalent SU4 trigonal pyramids, edges with six SU5 square pyramids, and edges with four equivalent SU4 trigonal pyramids. In the second S2- site, S2- is bonded to five U+3.33+ atoms to form SU5 square pyramids that share corners with four equivalent SU5 square pyramids, corners with five equivalent SU5 trigonal bipyramids, corners with eight equivalent SU4 trigonal pyramids, edges with three SU5 square pyramids, edges with two equivalent SU5 trigonal bipyramids, edges with two equivalent SU4 trigonal pyramids, and a faceface with one SU5 square pyramid. In the third S2- site, S2- is bonded to five U+3.33+ atoms to form distorted SU5 square pyramids that share corners with eight SU5 square pyramids, a cornercorner with one SU5 trigonal bipyramid, corners with four equivalent SU4 trigonal pyramids, an edgeedge with one SU5 square pyramid, edges with four equivalent SU5 trigonal bipyramids, edges with four equivalent SU4 trigonal pyramids, and a faceface with one SU5 square pyramid. In the fourth S2- site, S2- is bonded to four U+3.33+ atoms to form distorted SU4 trigonal pyramids that share corners with six SU5 square pyramids, corners with two equivalent SU5 trigonal bipyramids, corners with six equivalent SU4 trigonal pyramids, edges with three SU5 square pyramids, edges with two equivalent SU5 trigonal bipyramids, and an edgeedge with one SU4 trigonal pyramid.
DOI: 10.17188/1198771
title: Materials Data on Er3SnC by Materials Project

description: Er3SnC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Er3Sn framework. In the Er3Sn framework, Er is bonded in a linear geometry to two equivalent Sn atoms. Both Er–Sn bond lengths are 2.78 Å. Sn is bonded to six equivalent Er atoms to form corner-sharing SnEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1198772
title: Materials Data on Li8PbO6 by Materials Project

description: Li8PbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, edges with three equivalent PbO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.49 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent PbO6 octahedra, corners with four equivalent LiO6 octahedra, corners with six equivalent LiO4 tetrahedra, an edgeedge with one PbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–58°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. Pb4+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Pb–O bond lengths are 2.23 Å. O2- is bonded in a 7-coordinate geometry to six Li1+ and one Pb4+ atom.
DOI: 10.17188/1198773
title: Materials Data on CeNiSb2 by Materials Project

description: CeNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.22 Å) and four longer (3.34 Å) Ce–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.59 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ni2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å.
DOI: 10.17188/1198774
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight AlO6 octahedra and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent AlO4 tetrahedra, and edges with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with four equivalent AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Al–O bond distances ranging from 1.82–2.22 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Al–O bond distances ranging from 1.83–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form OAl4 tetrahedra that share a cornercorner with one OAl5 square pyramid, corners with two equivalent OAl4 tetrahedra, edges with two equivalent OAl5 square pyramids, and an edgeedge with one OAl4 tetrahedra. In the second O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 tetrahedra that share a cornercorner with one OAl5 square pyramid, corners with four OAl4 tetrahedra, edges with two equivalent OAl5 square pyramids, and an edgeedge with one OAl4 tetrahedra. In the third O2- site, O2- is bonded to five Al3+ atoms to form distorted OAl5 square pyramids that share corners with two OAl4 tetrahedra, edges with two equivalent OAl5 square pyramids, and edges with four OAl4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.
DOI: 10.17188/1198775
title: Materials Data on CeGaO3 by Materials Project

description: CeGaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one gallium molecule and one CeO3 framework. In the CeO3 framework, Ce3+ is bonded to six equivalent O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.21 Å. O2- is bonded in a linear geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1198776
title: Materials Data on MnNiSb by Materials Project

description: NiMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one MnSb framework. In the MnSb framework, Mn2+ is bonded to four equivalent Sb3- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.56 Å. Sb3- is bonded to four equivalent Mn2+ atoms to form distorted corner-sharing SbMn4 tetrahedra.
DOI: 10.17188/1198777
title: Materials Data on Tm3PbC by Materials Project

description: Tm3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted linear geometry to four equivalent Pb and two equivalent C atoms. All Tm–Pb bond lengths are 3.42 Å. Both Tm–C bond lengths are 2.42 Å. Pb is bonded to twelve equivalent Tm atoms to form PbTm12 cuboctahedra that share corners with twelve equivalent PbTm12 cuboctahedra, faces with six equivalent PbTm12 cuboctahedra, and faces with eight equivalent CTm6 octahedra. C is bonded to six equivalent Tm atoms to form CTm6 octahedra that share corners with six equivalent CTm6 octahedra and faces with eight equivalent PbTm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1198778
title: Materials Data on Sr2GdCu3(PbO4)2 by Materials Project

description: Pb2Sr2GdCu3O8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.82 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.33 Å) Cu–O bond lengths. Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PbO5 square pyramids, and edges with four equivalent PbO5 square pyramids. There are one shorter (2.18 Å) and four longer (2.72 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu+1.67+ atoms. In the second O2- site, O2- is bonded to one Sr2+, one Cu+1.67+, and four equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.67+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with four equivalent OSr4CuPb octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedral tilt angles are 20°.
DOI: 10.17188/1198779
title: Materials Data on EuGa3Co2 by Materials Project

description: EuCo2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to two equivalent Eu, eight equivalent Co, and eleven Ga atoms. Both Eu–Eu bond lengths are 3.56 Å. There are four shorter (3.42 Å) and four longer (3.59 Å) Eu–Co bond lengths. There are a spread of Eu–Ga bond distances ranging from 3.07–3.48 Å. Co is bonded in a 6-coordinate geometry to four equivalent Eu and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Eu, four equivalent Co, and three Ga atoms. There are one shorter (2.60 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Eu, four equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å.
DOI: 10.17188/1198780
title: Materials Data on CoAsRh by Materials Project

description: RhCoAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rh is bonded in a 11-coordinate geometry to six equivalent Co and five equivalent As atoms. There are a spread of Rh–Co bond distances ranging from 2.81–2.87 Å. There are a spread of Rh–As bond distances ranging from 2.48–2.67 Å. Co is bonded in a 4-coordinate geometry to six equivalent Rh and four equivalent As atoms. There are two shorter (2.31 Å) and two longer (2.38 Å) Co–As bond lengths. As is bonded in a 9-coordinate geometry to five equivalent Rh and four equivalent Co atoms.
DOI: 10.17188/1198781
title: Materials Data on Th2CoB10 by Materials Project

description: Th2CoB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Th–B bond distances ranging from 2.88–3.03 Å. Co4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are six shorter (2.11 Å) and two longer (2.14 Å) Co–B bond lengths. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Co4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Co4+, and four B+1.20- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Co4+, and four B+1.20- atoms.
DOI: 10.17188/1198782
title: Materials Data on BaDy2CuO5 by Materials Project

description: Dy2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.30 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with five equivalent CuO5 square pyramids, edges with five DyO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.28–2.40 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with four equivalent DyO7 pentagonal bipyramids, edges with three equivalent DyO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one DyO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.31–2.38 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five equivalent DyO7 pentagonal bipyramids, edges with three DyO7 pentagonal bipyramids, and a faceface with one DyO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Dy3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Dy2Cu octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Dy3+, and one Cu2+ atom.
DOI: 10.17188/1198783
title: Materials Data on UP2(PbO5)2 by Materials Project

description: UP2(PbO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.60 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.20 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, two Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1198784
title: Materials Data on RhS2 by Materials Project

description: RhS2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with twelve equivalent RhS6 octahedra and corners with six equivalent SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Rh–S bond lengths are 2.43 Å. S2- is bonded to three equivalent Rh4+ and one S2- atom to form distorted SRh3S tetrahedra that share corners with three equivalent RhS6 octahedra and corners with fifteen equivalent SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 76°. The S–S bond length is 2.18 Å.
DOI: 10.17188/1198785
title: Materials Data on Tm3TlC by Materials Project

description: Tm3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Tm3Tl framework. In the Tm3Tl framework, Tm is bonded in a linear geometry to two equivalent Tl atoms. Both Tm–Tl bond lengths are 2.77 Å. Tl is bonded to six equivalent Tm atoms to form corner-sharing TlTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1198786
title: Materials Data on TiSi by Materials Project

description: TiSi is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. There are a spread of Ti–Si bond distances ranging from 2.63–2.88 Å. Si4- is bonded to eight equivalent Ti4+ and four equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiTi8Si4 cuboctahedra. All Si–Si bond lengths are 2.79 Å.
DOI: 10.17188/1198787
title: Materials Data on Pu(SiRu)2 by Materials Project

description: PuRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pu–Si bond lengths are 3.20 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1198788
title: Materials Data on Pr2ReC2 by Materials Project

description: Pr2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted square co-planar geometry to four C atoms. There are a spread of Pr–C bond distances ranging from 2.67–2.97 Å. In the second Pr site, Pr is bonded to five C atoms to form a mixture of distorted corner and edge-sharing PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.61–2.73 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.92–2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to five Pr and one Re atom to form a mixture of distorted corner and edge-sharing CPr5Re octahedra. The corner-sharing octahedra tilt angles range from 7–44°. In the second C site, C is bonded to four Pr and two equivalent Re atoms to form a mixture of corner and edge-sharing CPr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–44°.
DOI: 10.17188/1198789
title: Materials Data on YS by Materials Project

description: SY1 is BCT5-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two SY1 sheets oriented in the (0, 0, 1) direction. Y is bonded to five equivalent S atoms to form a mixture of distorted edge and corner-sharing YS5 square pyramids. There are four shorter (2.75 Å) and one longer (2.79 Å) Y–S bond lengths. S is bonded to five equivalent Y atoms to form a mixture of edge and corner-sharing SY5 square pyramids.
DOI: 10.17188/1198791
title: Materials Data on MnSiRh by Materials Project

description: MnRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Mn–Rh bond distances ranging from 2.79–2.89 Å. There are a spread of Mn–Si bond distances ranging from 2.61–2.69 Å. Rh is bonded in a 4-coordinate geometry to six equivalent Mn and four equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.36–2.42 Å. Si is bonded in a 9-coordinate geometry to five equivalent Mn and four equivalent Rh atoms.
DOI: 10.17188/1198792
title: Materials Data on TlInS2 by Materials Project

description: TlInS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Tl–S bond lengths are 3.24 Å. In3+ is bonded to six equivalent S2- atoms to form edge-sharing InS6 octahedra. All In–S bond lengths are 2.68 Å. S2- is bonded to three equivalent Tl1+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STl3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1198793
title: Materials Data on V3Ga by Materials Project

description: V3Ga crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Ga atoms. Both V–V bond lengths are 2.39 Å. All V–Ga bond lengths are 2.68 Å. Ga is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing GaV12 cuboctahedra.