cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674493
title: Materials Data on Nb3Se5Br7 by Materials Project

description: Nb3Se5Br7 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one Nb3Se5Br7 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Nb+3.67+ sites. In the first Nb+3.67+ site, Nb+3.67+ is bonded in a 8-coordinate geometry to four Se2- and four Br+0.14- atoms. All Nb–Se bond lengths are 2.65 Å. There are a spread of Nb–Br bond distances ranging from 2.74–2.82 Å. In the second Nb+3.67+ site, Nb+3.67+ is bonded in a distorted octahedral geometry to one Se2- and five Br+0.14- atoms. The Nb–Se bond length is 2.30 Å. There are a spread of Nb–Br bond distances ranging from 2.49–2.96 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Nb+3.67+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Nb+3.67+ atoms. There are five inequivalent Br+0.14- sites. In the first Br+0.14- site, Br+0.14- is bonded in a distorted water-like geometry to two Nb+3.67+ atoms. In the second Br+0.14- site, Br+0.14- is bonded in a single-bond geometry to one Nb+3.67+ atom. In the third Br+0.14- site, Br+0.14- is bonded in a 3-coordinate geometry to three Nb+3.67+ atoms. In the fourth Br+0.14- site, Br+0.14- is bonded in an L-shaped geometry to two equivalent Nb+3.67+ atoms. In the fifth Br+0.14- site, Br+0.14- is bonded in a distorted L-shaped geometry to two equivalent Nb+3.67+ atoms.
DOI: 10.17188/1674495
title: Materials Data on Li2CaTa2O7 by Materials Project

description: Li2CaTa2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–27°. There are a spread of Ta–O bond distances ranging from 1.89–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta5+ atom to form a mixture of distorted corner and edge-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ca2+, and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1674496
title: Materials Data on Pu(Mg4Al3)4 by Materials Project

description: Pu(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.44 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.15 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and five Al atoms. Both Mg–Mg bond lengths are 3.31 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.24 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Pu, and twelve Al atoms. The Mg–Pu bond length is 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.25 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pu, and five Al atoms. There are two shorter (3.15 Å) and two longer (3.17 Å) Mg–Mg bond lengths. The Mg–Pu bond length is 3.11 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.10 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and four Al atoms. There are a spread of Mg–Al bond distances ranging from 2.98–3.22 Å. Pu is bonded in a 12-coordinate geometry to four Mg and nine Al atoms. There are three shorter (3.18 Å) and six longer (3.20 Å) Pu–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to six Mg, one Pu, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a distorted q6 geometry to seven Mg, one Pu, and three Al atoms. There are one shorter (2.70 Å) and one longer (2.77 Å) Al–Al bond lengths.
DOI: 10.17188/1674497
title: Materials Data on Sr2ZrMoO6 by Materials Project

description: Sr2ZrMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ZrO6 octahedra, and faces with four equivalent MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.92–2.95 Å. Zr2+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent ZrO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.11 Å) Zr–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.06 Å) and two longer (2.08 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Zr2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1674498
title: Materials Data on MoCl6 by Materials Project

description: MoCl6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of three hexachloromolybdenum molecules. Mo6+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mo–Cl bond lengths are 2.32 Å. Cl1- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1674499
title: Materials Data on TePd4 by Materials Project

description: Pd4Te crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Pd–Pd bond lengths are 3.13 Å. Both Pd–Te bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd and one Te atom. All Pd–Pd bond lengths are 2.70 Å. The Pd–Te bond length is 2.51 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to nine Pd atoms. There are three shorter (2.68 Å) and three longer (2.83 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to four Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.65 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a tetrahedral geometry to four equivalent Pd atoms. In the second Te site, Te is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1674500
title: Materials Data on LiCuAuO2 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: 10.17188/1674501
title: Materials Data on Ca2FeP3H4O13 by Materials Project

description: Ca2FeP3H4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one P5+ atom.
DOI: 10.17188/1674502
title: Materials Data on H22Pt2C6SO6 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: 10.17188/1674503
title: Materials Data on FeCo3O8 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: 10.17188/1674504
title: Materials Data on Mg(AlS2)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: 10.17188/1674505
title: Materials Data on VAg3F6 by Materials Project

description: VAg3F6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent AgF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.95 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to twelve equivalent F1- atoms to form AgF12 cuboctahedra that share corners with twelve equivalent AgF12 cuboctahedra, faces with six equivalent AgF12 cuboctahedra, faces with four equivalent VF6 octahedra, and faces with four equivalent AgF6 octahedra. All Ag–F bond lengths are 3.06 Å. In the second Ag1+ site, Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent AgF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.36 Å. F1- is bonded in a distorted linear geometry to one V3+ and five Ag1+ atoms.
DOI: 10.17188/1674506
title: Materials Data on Sr2CaV2(Si2O7)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: 10.17188/1674507
title: Materials Data on LiCrPO4 by Materials Project

description: LiCrPO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.55 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 2.10–2.31 Å. In the second Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 pentagonal pyramids that share corners with six equivalent PO4 tetrahedra and edges with two equivalent CrO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 2.10–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form distorted corner-sharing OLiCr2P tetrahedra.
DOI: 10.17188/1674508
title: Materials Data on CeY4Rh5 by Materials Project

description: CeY4Rh5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ce–Rh bond lengths are 2.97 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.96 Å) and four longer (3.02 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.98 Å) and four longer (2.99 Å) Y–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight Y atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1674509
title: Materials Data on Tm2NiPt by Materials Project

description: Tm2PtNi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ni atoms. All Tm–Pt bond lengths are 2.93 Å. All Tm–Ni bond lengths are 2.93 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Tm atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1674510
title: Materials Data on NaGeSb5O by Materials Project

description: NaGeSb5O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted single-bond geometry to three Sb+0.60- and one O2- atom. There are two shorter (3.45 Å) and one longer (3.79 Å) Na–Sb bond lengths. The Na–O bond length is 2.26 Å. Ge4+ is bonded in a distorted hexagonal planar geometry to six Sb+0.60- atoms. There are a spread of Ge–Sb bond distances ranging from 2.91–3.12 Å. There are three inequivalent Sb+0.60- sites. In the first Sb+0.60- site, Sb+0.60- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ge4+, and two equivalent Sb+0.60- atoms. Both Sb–Sb bond lengths are 3.05 Å. In the second Sb+0.60- site, Sb+0.60- is bonded in a 1-coordinate geometry to one Na1+, one Ge4+, and four Sb+0.60- atoms. There are a spread of Sb–Sb bond distances ranging from 2.97–3.22 Å. In the third Sb+0.60- site, Sb+0.60- is bonded in a distorted single-bond geometry to one Ge4+, two equivalent Sb+0.60-, and one O2- atom. The Sb–O bond length is 2.04 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Sb+0.60- atoms.
DOI: 10.17188/1674511
title: Materials Data on NdB5IO11 by Materials Project

description: NdB5O11I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.17–3.08 Å. There are five inequivalent B3+ sites. In the first 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 1.37–1.40 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third 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 1.35–1.40 Å. In the fourth 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 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.52 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd2+ and two B3+ atoms. I5+ is bonded in a distorted water-like geometry to two O2- atoms.
DOI: 10.17188/1674513
title: Materials Data on Ba(NiB)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: 10.17188/1674514
title: Materials Data on Li2MnO2F 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: 10.17188/1674515
title: Materials Data on TiCo2 by Materials Project

description: TiCo2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. There are one shorter (2.83 Å) and three longer (2.89 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.75–2.77 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. There are one shorter (2.83 Å) and three longer (2.89 Å) Ti–Ti bond lengths. There are a spread of Ti–Co bond distances ranging from 2.75–2.77 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. All Ti–Ti bond lengths are 2.89 Å. There are a spread of Ti–Co bond distances ranging from 2.75–2.77 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. All Ti–Ti bond lengths are 2.89 Å. There are six shorter (2.75 Å) and six longer (2.76 Å) Ti–Co bond lengths. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. The Ti–Ti bond length is 2.89 Å. There are six shorter (2.75 Å) and six longer (2.76 Å) Ti–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ti and six Co atoms to form a mixture of face, edge, and corner-sharing CoTi6Co6 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six Ti and six Co atoms to form a mixture of face, edge, and corner-sharing CoTi6Co6 cuboctahedra. All Co–Co bond lengths are 2.35 Å. In the third Co site, Co is bonded to six Ti and six Co atoms to form a mixture of face, edge, and corner-sharing CoTi6Co6 cuboctahedra. There are two shorter (2.29 Å) and two longer (2.41 Å) Co–Co bond lengths.
DOI: 10.17188/1674516
title: Materials Data on TiVN2 by Materials Project

description: TiVN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent VN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti–N bond lengths are 2.10 Å. V2+ is bonded to six equivalent N3- atoms to form VN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All V–N bond lengths are 2.08 Å. N3- is bonded to three equivalent Ti4+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing NTi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1674517
title: Materials Data on CsRh by Materials Project

description: CsRh is alpha-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Cs–Rh bond lengths are 3.30 Å. Rh is bonded in a distorted hexagonal planar geometry to six equivalent Cs atoms.