cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1206642
title: Materials Data on LiNb3O8 by Materials Project

description: LiNb3O8 is Brookite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–O bond distances ranging from 2.14–2.40 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.43 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.38 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NbO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Nb–O bond distances ranging from 1.88–2.19 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1206643
title: Materials Data on AgSbSe2 by Materials Project

description: AgSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with four equivalent AgSe6 octahedra, edges with four equivalent AgSe6 octahedra, and edges with eight equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.87 Å) and two longer (2.98 Å) Ag–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent AgSe6 octahedra, corners with four equivalent SbSe6 octahedra, edges with four equivalent SbSe6 octahedra, and edges with eight equivalent AgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.87 Å) and two longer (2.90 Å) Sb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and one longer (2.98 Å) Se–Ag bond lengths. There are two shorter (2.87 Å) and one longer (2.90 Å) Se–Sb bond lengths. In the fourth Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing SeAg3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.87 Å) and one longer (2.98 Å) Se–Ag bond lengths.
DOI: 10.17188/1206644
title: Materials Data on Ti(FeO2)2 by Materials Project

description: Fe2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Ti–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are two shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.21 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Fe2+ atoms.
DOI: 10.17188/1206645
title: Materials Data on PrSO by Materials Project

description: PrSO is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 4-coordinate geometry to two equivalent S2- and four equivalent O2- atoms. Both Pr–S bond lengths are 3.04 Å. There are a spread of Pr–O bond distances ranging from 2.34–2.45 Å. S2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one S2- atom. The S–S bond length is 2.10 Å. O2- is bonded to four equivalent Pr4+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.
DOI: 10.17188/1206646
title: Materials Data on PuBe13 by Materials Project

description: Be13Pu crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Pu atoms to form distorted BePu2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BePu2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.23–2.34 Å. Both Be–Pu bond lengths are 3.00 Å. Pu is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1206647
title: Materials Data on Y2Sn2O7 by Materials Project

description: Y2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.52 Å) Y–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY4 tetrahedra and edges with six equivalent OY2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra.
DOI: 10.17188/1206648
title: Materials Data on Mn(FeO2)2 by Materials Project

description: MnFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.14 Å) and two longer (2.18 Å) Mn–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is two shorter (1.90 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MnO6 octahedra. There are two shorter (2.04 Å) and four longer (2.08 Å) Fe–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 two equivalent Mn2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mn2+ and three Fe3+ atoms.
DOI: 10.17188/1206649
title: Materials Data on Rb2SO4 by Materials Project

description: Rb2SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.35 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one S6+ atom.
DOI: 10.17188/1206650
title: Materials Data on BiTeBr by Materials Project

description: BiTeBr crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Bi3+ is bonded to three equivalent Te2- and three equivalent Br1- atoms to form BiTe3Br3 octahedra that share corners with three equivalent TeBi3Br3 octahedra, edges with three equivalent TeBi3Br3 octahedra, and edges with six equivalent BiTe3Br3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Bi–Te bond lengths are 3.06 Å. All Bi–Br bond lengths are 3.12 Å. Te2- is bonded to three equivalent Bi3+ and three equivalent Br1- atoms to form distorted TeBi3Br3 octahedra that share corners with three equivalent BiTe3Br3 octahedra, edges with three equivalent BiTe3Br3 octahedra, and edges with six equivalent TeBi3Br3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Te–Br bond lengths are 4.17 Å. Br1- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.
DOI: 10.17188/1206651
title: Materials Data on Mn3Cu3O8 by Materials Project

description: Mn3Cu3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.04 Å) Mn–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.98 Å) and three longer (2.00 Å) Cu–O bond length. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Cu–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Cu+1.67+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn+3.67+ and two Cu+1.67+ atoms.
DOI: 10.17188/1206652
title: Materials Data on TiNiO6 by Materials Project

description: TiNiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to six O atoms. There is three shorter (1.84 Å) and three longer (2.14 Å) Ti–O bond length. Ni is bonded in an octahedral geometry to six O atoms. There is three shorter (1.83 Å) and three longer (1.85 Å) Ni–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one Ni atom. In the second O site, O is bonded in a water-like geometry to one Ti and one Ni atom.
DOI: 10.17188/1206653
title: Materials Data on Nd4Au2O9 by Materials Project

description: Nd4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.56 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing ONd3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form distorted ONd3Au tetrahedra that share corners with three ONd3Au tetrahedra, corners with seven ONd3Au trigonal pyramids, an edgeedge with one ONd4 tetrahedra, and edges with two ONd3Au trigonal pyramids. In the third O2- site, O2- is bonded to three Nd3+ and one Au3+ atom to form distorted ONd3Au trigonal pyramids that share corners with six ONd4 tetrahedra, corners with three equivalent ONd3Au trigonal pyramids, an edgeedge with one ONd3Au tetrahedra, and edges with two ONd3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Au3+ atom.
DOI: 10.17188/1206654
title: Materials Data on SrCO3 by Materials Project

description: SrCO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.58 Å) and four longer (2.78 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.93 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one C4+ atom.
DOI: 10.17188/1206655
title: Materials Data on Nd4Ge3Rh4 by Materials Project

description: Nd4Rh4Ge3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to seven Rh and four Ge atoms. There are a spread of Nd–Rh bond distances ranging from 3.04–3.42 Å. There are a spread of Nd–Ge bond distances ranging from 3.10–3.42 Å. In the second Nd site, Nd is bonded in a 10-coordinate geometry to five Rh and five Ge atoms. There are a spread of Nd–Rh bond distances ranging from 2.94–3.15 Å. There are a spread of Nd–Ge bond distances ranging from 3.07–3.40 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.64 Å) and two longer (2.65 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Nd and three equivalent Ge atoms. There are one shorter (2.50 Å) and two longer (2.53 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to eight Nd and four equivalent Rh atoms to form a mixture of distorted face and edge-sharing GeNd8Rh4 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Nd and four Rh atoms.
DOI: 10.17188/1206656
title: Materials Data on TaHO3 by Materials Project

description: HTaO3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are four shorter (1.95 Å) and two longer (2.11 Å) Ta–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1206657
title: Materials Data on Sr2SnO4 by Materials Project

description: Sr2SnO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.08 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Sn4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Sn4+ atom to form distorted OSr5Sn octahedra that share corners with seventeen OSr4Sn2 octahedra, edges with eight equivalent OSr5Sn octahedra, and faces with four equivalent OSr4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1206658
title: Materials Data on La5AgSe8 by Materials Project

description: La5AgSe8 crystallizes in the tetragonal I-4 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 eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.36 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.02 Å) and four longer (3.23 Å) La–Se bond lengths. Ag1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.98 Å) and four longer (3.38 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five La3+ and one Ag1+ atom.
DOI: 10.17188/1206659
title: Materials Data on SrHfO3 by Materials Project

description: SrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.91 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1206660
title: Materials Data on K2SbF5 by Materials Project

description: K2SbF5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K2SbF5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.91–3.32 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.61 Å) and one longer (2.72 Å) K–F bond lengths. Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are one shorter (1.99 Å) and four longer (2.12 Å) Sb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Sb3+ atom.
DOI: 10.17188/1206661
title: Materials Data on Sr(RuO3)2 by Materials Project

description: Sr(RuO3)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.99 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ru–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms.
DOI: 10.17188/1206662
title: Materials Data on LaRhC2 by Materials Project

description: LaRhC2 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight C3- atoms. There are a spread of La–C bond distances ranging from 2.84–2.94 Å. Rh3+ is bonded in a 4-coordinate geometry to four C3- atoms. There are a spread of Rh–C bond distances ranging from 2.07–2.17 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Rh3+, and one C3- atom. The C–C bond length is 1.36 Å. In the second C3- site, C3- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent Rh3+, and one C3- atom.