cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307842
title: Materials Data on NbCr2Fe3(PO4)6 by Materials Project

description: NbCr2Fe3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.08 Å) Nb–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.14 Å) and three longer (2.44 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.27 Å) Cr–O bond lengths. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.16 Å) Fe–O bond lengths. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.14 Å) Fe–O bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.09 Å) Fe–O bond lengths. 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 NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Fe+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.33+ and one P5+ atom.
DOI: 10.17188/1307844
title: Materials Data on Na5Fe2P2(CO7)2 (SG:6) 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: 10.17188/1307845
title: Materials Data on Sm(FeO2)2 by Materials Project

description: Sm(FeO2)2 is Aluminum carbonitride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six FeO5 trigonal bipyramids and edges with six equivalent SmO6 octahedra. There are three shorter (2.33 Å) and three longer (2.36 Å) Sm–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–O bond distances ranging from 2.04–2.26 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three equivalent SmO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Sm3+ and one Fe+2.50+ atom to form distorted OSm3Fe tetrahedra that share corners with nine OSm3Fe tetrahedra, corners with four OFe4 trigonal pyramids, and edges with three equivalent OSm3Fe tetrahedra. In the fourth O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 trigonal pyramids that share corners with four OSm3Fe tetrahedra, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe4 trigonal pyramids.
DOI: 10.17188/1307846
title: Materials Data on KNbS2 by Materials Project

description: KNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All K–S bond lengths are 3.10 Å. Nb3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.53 Å. S2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Nb3+ atoms.
DOI: 10.17188/1307847
title: Materials Data on NaNbSe2 by Materials Project

description: NaNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form distorted NaSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent NaSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Na–Se bond lengths are 2.95 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent NaSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent NaSe6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Nb–Se bond lengths are 2.65 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Nb3+ atoms to form a mixture of distorted corner, edge, and face-sharing SeNa3Nb3 pentagonal pyramids.
DOI: 10.17188/1307848
title: Materials Data on CrTe by Materials Project

description: CrTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Te bond lengths are 2.86 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.
DOI: 10.17188/1307849
title: Materials Data on KNbSe2 by Materials Project

description: KNbSe2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. All K–Se bond lengths are 3.24 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.66 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent K1+ and three equivalent Nb3+ atoms.
DOI: 10.17188/1307850
title: Materials Data on Li6TeO6 by Materials Project

description: Li6(TeO6) crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to five equivalent O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one TeO6 octahedra, corners with eight equivalent LiO5 square pyramids, edges with two equivalent TeO6 octahedra, and edges with six equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Li–O bond distances ranging from 1.98–2.41 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO5 square pyramids and edges with twelve equivalent LiO5 square pyramids. All Te–O bond lengths are 1.96 Å. O2- is bonded to five equivalent Li1+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi5Te octahedra. The corner-sharing octahedra tilt angles range from 0–19°.
DOI: 10.17188/1307851
title: Materials Data on NaTiS2 by Materials Project

description: NaTiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–S bond lengths are 2.83 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ti–S bond lengths are 2.50 Å. S2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing SNa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1307852
title: Materials Data on LiAs by Materials Project

description: LiAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As1- atoms to form a mixture of distorted edge and corner-sharing LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Li–As bond distances ranging from 2.67–2.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Li–As bond distances ranging from 2.67–2.94 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms.
DOI: 10.17188/1307853
title: Materials Data on NaSb by Materials Project

description: NaSb crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Sb1- atoms to form a mixture of distorted edge and corner-sharing NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Na–Sb bond distances ranging from 3.27–3.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Na–Sb bond distances ranging from 3.26–3.42 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Sb1- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Sb1- atoms.
DOI: 10.17188/1307854
title: Materials Data on V3S by Materials Project

description: V3S crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted water-like geometry to two equivalent S atoms. Both V–S bond lengths are 2.33 Å. In the second V site, V is bonded in a distorted water-like geometry to two equivalent S atoms. Both V–S bond lengths are 2.38 Å. In the third V site, V is bonded to four equivalent S atoms to form a mixture of distorted edge and corner-sharing VS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) V–S bond lengths. S is bonded in a 8-coordinate geometry to eight V atoms.
DOI: 10.17188/1307855
title: Materials Data on PtO by Materials Project

description: PtO crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Pt2+ atoms to form a mixture of edge and corner-sharing OPt4 tetrahedra.
DOI: 10.17188/1307856
title: Materials Data on ReSi by Materials Project

description: ReSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Re4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.70 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Re4+ atoms.
DOI: 10.17188/1307857
title: Materials Data on Rb2GeF6 by Materials Project

description: Rb2GeF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form distorted RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent GeF6 octahedra, faces with eight equivalent RbF12 cuboctahedra, and faces with three equivalent GeF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–F bond distances ranging from 3.02–3.17 Å. Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent RbF12 cuboctahedra and faces with six equivalent RbF12 cuboctahedra. All Ge–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ge4+ atom.
DOI: 10.17188/1307858
title: Materials Data on ThSeO by Materials Project

description: ThOSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to five equivalent Se2- and four equivalent O2- atoms. There are four shorter (3.12 Å) and one longer (3.18 Å) Th–Se bond lengths. All Th–O bond lengths are 2.42 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1307859
title: Materials Data on ThSe2 by Materials Project

description: ThSe2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.41 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms. In the second Se2- site, Se2- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing SeTh4 tetrahedra.
DOI: 10.17188/1307860
title: Materials Data on Nd2O3 by Materials Project

description: Nd2O3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing NdO6 pentagonal pyramids. All Nd–O bond lengths are 2.41 Å. O2- is bonded in a square co-planar geometry to four equivalent Nd3+ atoms.
DOI: 10.17188/1307862
title: Materials Data on Nb4ReO4 by Materials Project

description: Nb4ReO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.13–2.22 Å. In the second Nb site, Nb is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Nb–O bond distances ranging from 2.02–2.26 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Nb–O bond distances ranging from 2.14–2.20 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 2.10–2.43 Å. Re is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Re–O bond distances ranging from 2.02–2.16 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Nb and one Re atom to form distorted ONb3Re trigonal pyramids that share corners with seven ONb4Re trigonal bipyramids and an edgeedge with one ONb3Re trigonal pyramid. In the second O site, O is bonded to five Nb atoms to form ONb5 trigonal bipyramids that share corners with six ONb4Re trigonal bipyramids, a cornercorner with one ONb3Re trigonal pyramid, and edges with five ONb4Re trigonal bipyramids. In the third O site, O is bonded to four Nb and one Re atom to form distorted ONb4Re trigonal bipyramids that share corners with four ONb4Re trigonal bipyramids, corners with four equivalent ONb3Re trigonal pyramids, and edges with three ONb4Re trigonal bipyramids. In the fourth O site, O is bonded to four Nb and one Re atom to form ONb4Re trigonal bipyramids that share corners with four ONb5 trigonal bipyramids, corners with two equivalent ONb3Re trigonal pyramids, and edges with five ONb4Re trigonal bipyramids.
DOI: 10.17188/1307863
title: Materials Data on RbAl(SO10)2 by Materials Project

description: RbO6AlO6(SO4)2 is Cyanogen Chloride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four RbO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each RbO6 cluster, Rb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Rb–O bond lengths are 3.11 Å. O is bonded in a distorted single-bond geometry to one Rb atom.
DOI: 10.17188/1307864
title: Materials Data on Na3Sb by Materials Project

description: Na3Sb is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing NaSb4 tetrahedra. There are one shorter (3.18 Å) and three longer (3.49 Å) Na–Sb bond lengths. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Na–Sb bond lengths are 3.10 Å. Sb3- is bonded in a 5-coordinate geometry to eleven Na1+ atoms.
DOI: 10.17188/1307865
title: Materials Data on V2N4O11 by Materials Project

description: V2O11(N2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and four V2O11 clusters. In each V2O11 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.03 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.33 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.33 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.33 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom.
DOI: 10.17188/1307866
title: Materials Data on CrCuO2 (SG:166) 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: 10.17188/1307867
title: Materials Data on Ca2CrO8 by Materials Project

description: Ca2CrO8 is Zircon-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CrO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. There is two shorter (1.65 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one Cr atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Cr atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Cr atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one O atom.
DOI: 10.17188/1307868
title: Materials Data on Rb2Be4Pt3 by Materials Project

description: Rb2Be4Pt3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to three equivalent Rb, eight equivalent Be, and six Pt atoms. There are one shorter (3.90 Å) and two longer (4.15 Å) Rb–Rb bond lengths. There are a spread of Rb–Be bond distances ranging from 3.36–3.80 Å. There are four shorter (3.60 Å) and two longer (3.82 Å) Rb–Pt bond lengths. Be is bonded in a 3-coordinate geometry to four equivalent Rb and three Pt atoms. All Be–Pt bond lengths are 2.21 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Rb and four equivalent Be atoms. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Rb and four equivalent Be atoms.