cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708744
title: Materials Data on NaMn2P2O9 by Materials Project

description: NaMn2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.90–2.08 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 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 five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+3.50+ and one P5+ atom.
DOI: 10.17188/1708746
title: Materials Data on K2FeCl5O by Materials Project

description: K2FeOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.29–3.62 Å. Fe is bonded in a distorted octahedral geometry to one O and five Cl atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–Cl bond distances ranging from 2.30–2.44 Å. O is bonded in a single-bond geometry to one Fe atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of face, edge, and corner-sharing ClK4Fe square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one Fe atom to form a mixture of distorted face, edge, and corner-sharing ClK4Fe square pyramids. In the fourth Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent K and one Fe atom.
DOI: 10.17188/1708747
title: Materials Data on La2VFeO6 by Materials Project

description: La2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is two shorter (1.91 Å) and four longer (2.00 Å) V–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one V3+, and one Fe3+ atom.
DOI: 10.17188/1708748
title: Materials Data on Si8HgC18 by Materials Project

description: Hg(Si4C9)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one mercury molecule and two Si4C9 sheets oriented in the (0, 0, 1) direction. In each Si4C9 sheet, there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted tetrahedral geometry to four C+1.89- atoms. There are a spread of Si–C bond distances ranging from 1.80–1.89 Å. In the second Si4+ site, Si4+ is bonded in a distorted trigonal planar geometry to three C+1.89- atoms. There are a spread of Si–C bond distances ranging from 1.79–1.92 Å. In the third Si4+ site, Si4+ is bonded in a trigonal planar geometry to three C+1.89- atoms. There are a spread of Si–C bond distances ranging from 1.76–1.87 Å. In the fourth Si4+ site, Si4+ is bonded in a bent 120 degrees geometry to two C+1.89- atoms. There is one shorter (1.84 Å) and one longer (1.90 Å) Si–C bond length. There are nine inequivalent C+1.89- sites. In the first C+1.89- site, C+1.89- is bonded in a 2-coordinate geometry to two C+1.89- atoms. There is one shorter (1.33 Å) and one longer (1.54 Å) C–C bond length. In the second C+1.89- site, C+1.89- is bonded in a 1-coordinate geometry to one Si4+ and two C+1.89- atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) C–C bond length. In the third C+1.89- site, C+1.89- is bonded in a 2-coordinate geometry to one Si4+ and two C+1.89- atoms. The C–C bond length is 1.72 Å. In the fourth C+1.89- site, C+1.89- is bonded in a 3-coordinate geometry to one Si4+ and two C+1.89- atoms. The C–C bond length is 1.57 Å. In the fifth C+1.89- site, C+1.89- is bonded in a 2-coordinate geometry to two Si4+ and two C+1.89- atoms. In the sixth C+1.89- site, C+1.89- is bonded in a 1-coordinate geometry to one Si4+ and two C+1.89- atoms. In the seventh C+1.89- site, C+1.89- is bonded in a trigonal planar geometry to two Si4+ and one C+1.89- atom. The C–C bond length is 1.33 Å. In the eighth C+1.89- site, C+1.89- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth C+1.89- site, C+1.89- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one C+1.89- atom.
DOI: 10.17188/1708749
title: Materials Data on LiGa(PO3)4 by Materials Project

description: LiGa(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one GaO6 octahedra. There are two shorter (1.93 Å) and two longer (2.08 Å) Li–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is four shorter (1.97 Å) and two longer (2.00 Å) Ga–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ga3+, and one P5+ atom.
DOI: 10.17188/1708750
title: Materials Data on FeCu by Materials Project

description: FeCu is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Cu atoms. All Fe–Fe bond lengths are 2.45 Å. All Fe–Cu bond lengths are 2.52 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.45 Å.
DOI: 10.17188/1708751
title: Materials Data on Ga3Sn by Materials Project

description: Ga3Sn is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Ga and four equivalent Sn atoms. All Ga–Ga bond lengths are 3.08 Å. All Ga–Sn bond lengths are 3.08 Å. In the second Ga site, Ga is bonded to eight equivalent Ga and four equivalent Sn atoms to form GaGa8Sn4 cuboctahedra that share corners with four equivalent GaGa8Sn4 cuboctahedra, corners with eight equivalent SnGa12 cuboctahedra, edges with eight equivalent GaGa8Sn4 cuboctahedra, faces with four equivalent GaGa8Sn4 cuboctahedra, and faces with six equivalent SnGa12 cuboctahedra. All Ga–Sn bond lengths are 3.29 Å. Sn is bonded to twelve Ga atoms to form distorted SnGa12 cuboctahedra that share corners with four equivalent SnGa12 cuboctahedra, corners with eight equivalent GaGa8Sn4 cuboctahedra, edges with eight equivalent SnGa12 cuboctahedra, faces with four equivalent SnGa12 cuboctahedra, and faces with six equivalent GaGa8Sn4 cuboctahedra.
DOI: 10.17188/1708752
title: Materials Data on Li3Ni4O4F3 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: 10.17188/1708753
title: Materials Data on LuAgS2 by Materials Project

description: LuAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with six equivalent LuS6 octahedra, edges with four equivalent LuS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Lu–S bond lengths. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.69 Å) and four longer (2.75 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Lu3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Lu3+ and four equivalent Ag1+ atoms to form SLu2Ag4 octahedra that share corners with six equivalent SLu2Ag4 octahedra and edges with twelve SLu4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708754
title: Materials Data on Li4Ti4Cr5O18 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: 10.17188/1708756
title: Materials Data on ZnGaPS by Materials Project

description: ZnGaPS is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent S2- atoms to form ZnPS3 tetrahedra that share corners with six equivalent ZnPS3 tetrahedra and corners with six equivalent GaP3S tetrahedra. The Zn–P bond length is 2.37 Å. All Zn–S bond lengths are 2.39 Å. Ga3+ is bonded to three equivalent P3- and one S2- atom to form GaP3S tetrahedra that share corners with six equivalent ZnPS3 tetrahedra and corners with six equivalent GaP3S tetrahedra. All Ga–P bond lengths are 2.36 Å. The Ga–S bond length is 2.37 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SZn3Ga tetrahedra. S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SZn3Ga tetrahedra.
DOI: 10.17188/1708757
title: Materials Data on PH4NO3 by Materials Project

description: NH4PO3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen ammonium molecules and eight PO3 ribbons oriented in the (0, 1, 0) direction. In each PO3 ribbon, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1708758
title: Materials Data on NaTl by Materials Project

description: NaTl crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.35–3.75 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.28–3.33 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Na–Tl bond distances ranging from 3.32–3.47 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six Na and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.27 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to six Na and two equivalent Tl atoms.
DOI: 10.17188/1708759
title: Materials Data on Li5Mn5V2O12 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: 10.17188/1708760
title: Materials Data on Li2Ni(PO3)4 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: 10.17188/1708761
title: Materials Data on Li2Mn(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1708762
title: Materials Data on CuSi2N3 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: 10.17188/1708763
title: Materials Data on GdNO5 by Materials Project

description: GdNO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one GdNO5 sheet oriented in the (0, 0, 1) direction. Gd is bonded to seven O atoms to form distorted edge-sharing GdO7 hexagonal pyramids. There are a spread of Gd–O bond distances ranging from 2.30–2.44 Å. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Gd and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1708764
title: Materials Data on Zn3SbAs2Pb3O14 by Materials Project

description: Zn3Pb3SbAs2O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.94 Å) and two longer (2.03 Å) Zn–O bond length. Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.91 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Sb–O bond lengths are 2.00 Å. As+3.50+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb+3.33+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Pb+3.33+, and one As+3.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb+3.33+ and one As+3.50+ atom.
DOI: 10.17188/1708765
title: Materials Data on TmOF by Materials Project

description: TmOF is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to four equivalent O2- and three equivalent F1- atoms to form a mixture of distorted corner and edge-sharing TmO4F3 pentagonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.21–2.26 Å. There are a spread of Tm–F bond distances ranging from 2.26–2.39 Å. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing OTm4 tetrahedra. F1- is bonded in a 3-coordinate geometry to three equivalent Tm3+ atoms.
DOI: 10.17188/1708766
title: Materials Data on BaU2Se5 by Materials Project

description: BaU2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.07–3.20 Å. U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.79–3.28 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent U4+ atoms to form distorted SeBa2U2 tetrahedra that share corners with six SeBaU4 square pyramids, corners with six equivalent SeBa2U2 tetrahedra, edges with three SeBaU4 square pyramids, and an edgeedge with one SeBa2U2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+ and four equivalent U4+ atoms. In the third Se2- site, Se2- is bonded to one Ba2+ and four equivalent U4+ atoms to form distorted SeBaU4 square pyramids that share corners with four equivalent SeBaU4 square pyramids, corners with eight equivalent SeBa2U2 tetrahedra, edges with three SeBaU4 square pyramids, edges with two equivalent SeBa2U2 tetrahedra, and a faceface with one SeBaU4 square pyramid. In the fourth Se2- site, Se2- is bonded to one Ba2+ and four equivalent U4+ atoms to form distorted SeBaU4 square pyramids that share corners with eight SeBaU4 square pyramids, corners with four equivalent SeBa2U2 tetrahedra, an edgeedge with one SeBaU4 square pyramid, edges with four equivalent SeBa2U2 tetrahedra, and a faceface with one SeBaU4 square pyramid.
DOI: 10.17188/1708767
title: Materials Data on Mn2NiSn by Materials Project

description: Mn2NiSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Ni, and six equivalent Sn atoms. All Mn–Mn bond lengths are 2.62 Å. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sn bond lengths are 3.02 Å. In the second Mn site, Mn is bonded to four equivalent Mn, six equivalent Ni, and four equivalent Sn atoms to form a mixture of distorted face and corner-sharing MnMn4Ni6Sn4 tetrahedra. All Mn–Ni bond lengths are 3.02 Å. All Mn–Sn bond lengths are 2.62 Å. Ni is bonded in a 8-coordinate geometry to ten Mn and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.62 Å. Sn is bonded in a 8-coordinate geometry to ten Mn and four equivalent Ni atoms.
DOI: 10.17188/1708768
title: Materials Data on Sn3Rh by Materials Project

description: RhSn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Rh–Sn bond lengths are 3.07 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to four equivalent Rh and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.07 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Sn atoms.