cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204114
title: Materials Data on Na4Sn3S8 by Materials Project

description: Na4Sn3S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.94–3.58 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form NaS5 trigonal bipyramids that share corners with three equivalent SnS4 tetrahedra, corners with two equivalent NaS5 trigonal bipyramids, corners with three equivalent SnS5 trigonal bipyramids, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Na–S bond distances ranging from 2.77–2.93 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS4 tetrahedra, corners with three equivalent NaS5 trigonal bipyramids, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent SnS5 trigonal bipyramids and corners with six equivalent NaS5 trigonal bipyramids. There are two shorter (2.38 Å) and two longer (2.50 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Na1+ and two equivalent Sn4+ atoms to form distorted SNa3Sn2 square pyramids that share corners with four equivalent SNa4Sn trigonal bipyramids, edges with two equivalent SNa3Sn2 square pyramids, and an edgeedge with one SNa4Sn trigonal bipyramid. In the second S2- site, S2- is bonded to four Na1+ and one Sn4+ atom to form distorted SNa4Sn trigonal bipyramids that share corners with four equivalent SNa3Sn2 square pyramids, a cornercorner with one SNa4Sn trigonal bipyramid, an edgeedge with one SNa3Sn2 square pyramid, and edges with two equivalent SNa4Sn trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to two Na1+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Na1+ and two Sn4+ atoms.
DOI: 10.17188/1204115
title: Materials Data on Na4SnS4 by Materials Project

description: Na4SnS4 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Na1+ is bonded to five equivalent S2- atoms to form NaS5 trigonal bipyramids that share corners with three equivalent SnS4 tetrahedra, corners with ten equivalent NaS5 trigonal bipyramids, an edgeedge with one SnS4 tetrahedra, and edges with five equivalent NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.82–3.14 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve equivalent NaS5 trigonal bipyramids and edges with four equivalent NaS5 trigonal bipyramids. All Sn–S bond lengths are 2.43 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Sn4+ atom.
DOI: 10.17188/1204116
title: Materials Data on Be3P2 by Materials Project

description: Be3P2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing BeP4 tetrahedra. There are a spread of Be–P bond distances ranging from 2.15–2.36 Å. In the second Be2+ site, Be2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing BeP4 tetrahedra. There are a spread of Be–P bond distances ranging from 2.17–2.35 Å. In the third Be2+ site, Be2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing BeP4 tetrahedra. There are a spread of Be–P bond distances ranging from 2.06–2.26 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded to four equivalent Be2+ atoms to form corner-sharing PBe4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. In the second P3- site, P3- is bonded in a body-centered cubic geometry to eight Be2+ atoms. In the third P3- site, P3- is bonded to six Be2+ atoms to form distorted PBe6 octahedra that share corners with four PBe6 octahedra, corners with two equivalent PBe4 tetrahedra, and edges with four PBe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the fourth P3- site, P3- is bonded to six Be2+ atoms to form distorted PBe6 octahedra that share corners with four PBe6 octahedra, corners with two equivalent PBe4 tetrahedra, and edges with four PBe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. In the fifth P3- site, P3- is bonded to six Be2+ atoms to form distorted PBe6 octahedra that share corners with four PBe6 octahedra, corners with two equivalent PBe4 tetrahedra, and edges with four PBe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°.
DOI: 10.17188/1204118
title: Materials Data on Li7Ge2 by Materials Project

description: Li7Ge2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and three Ge atoms. The Li–Li bond length is 2.55 Å. There are two shorter (2.69 Å) and one longer (2.70 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 8-coordinate geometry to four equivalent Ge atoms. All Li–Ge bond lengths are 2.66 Å. In the third Li site, Li is bonded in a distorted body-centered cubic geometry to eight Li atoms. All Li–Li bond lengths are 2.68 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and four Ge atoms. There are two shorter (2.78 Å) and two longer (2.81 Å) Li–Ge bond lengths. In the fifth Li site, Li is bonded in a 10-coordinate geometry to four Ge atoms. There are two shorter (2.70 Å) and two longer (2.98 Å) Li–Ge bond lengths. In the sixth Li site, Li is bonded in a 1-coordinate geometry to two equivalent Ge atoms. There are one shorter (2.70 Å) and one longer (2.94 Å) Li–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to eight Li atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to twelve Li atoms.
DOI: 10.17188/1204119
title: Materials Data on Li11Ge6 by Materials Project

description: Li11Ge6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to seven Li and four Ge atoms. There are a spread of Li–Li bond distances ranging from 2.56–2.91 Å. There are a spread of Li–Ge bond distances ranging from 2.67–2.84 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to two Li and five Ge atoms. The Li–Li bond length is 2.97 Å. There are a spread of Li–Ge bond distances ranging from 2.62–3.00 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to five Li and ten Ge atoms. There are two shorter (2.89 Å) and one longer (2.92 Å) Li–Li bond lengths. There are a spread of Li–Ge bond distances ranging from 3.00–3.09 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to one Li and five Ge atoms. There are one shorter (2.65 Å) and four longer (2.78 Å) Li–Ge bond lengths. In the fifth Li site, Li is bonded in a distorted water-like geometry to four equivalent Li and two equivalent Ge atoms. Both Li–Ge bond lengths are 2.61 Å. In the sixth Li site, Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.76–2.84 Å. In the seventh Li site, Li is bonded in a 3-coordinate geometry to four Li and five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.67–2.84 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to eleven Li atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Li and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.54 Å. In the third Ge site, Ge is bonded in a 11-coordinate geometry to nine Li and two Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Li and two Ge atoms. The Ge–Ge bond length is 2.46 Å.
DOI: 10.17188/1204120
title: Materials Data on LiGePd2 by Materials Project

description: LiPd2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Ge atoms. All Li–Pd bond lengths are 2.64 Å. All Li–Ge bond lengths are 3.04 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.64 Å. Ge is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Pd atoms.
DOI: 10.17188/1204121
title: Materials Data on V4P2C by Materials Project

description: V4CP2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to two equivalent C4- and four P3- atoms to form a mixture of edge, face, and corner-sharing VP4C2 octahedra. The corner-sharing octahedral tilt angles are 44°. Both V–C bond lengths are 2.09 Å. There are two shorter (2.37 Å) and two longer (2.38 Å) V–P bond lengths. In the second V+2.50+ site, V+2.50+ is bonded in a 2-coordinate geometry to two equivalent C4- and three P3- atoms. Both V–C bond lengths are 2.04 Å. There are one shorter (2.40 Å) and two longer (2.78 Å) V–P bond lengths. In the third V+2.50+ site, V+2.50+ is bonded in a 5-coordinate geometry to one C4- and four P3- atoms. The V–C bond length is 2.02 Å. There are two shorter (2.38 Å) and two longer (2.42 Å) V–P bond lengths. C4- is bonded to six V+2.50+ atoms to form CV6 octahedra that share corners with two equivalent PV7 pentagonal bipyramids, corners with two equivalent PV6 pentagonal pyramids, edges with two equivalent CV6 octahedra, edges with four equivalent PV7 pentagonal bipyramids, and an edgeedge with one PV6 pentagonal pyramid. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent V+2.50+ atoms to form distorted PV6 pentagonal pyramids that share corners with six equivalent CV6 octahedra, edges with three equivalent CV6 octahedra, edges with six equivalent PV7 pentagonal bipyramids, and faces with two equivalent PV6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine V+2.50+ atoms. In the third P3- site, P3- is bonded to seven V+2.50+ atoms to form distorted PV7 pentagonal bipyramids that share corners with two equivalent CV6 octahedra, corners with two equivalent PV7 pentagonal bipyramids, edges with four equivalent CV6 octahedra, edges with two equivalent PV7 pentagonal bipyramids, and edges with two equivalent PV6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°.
DOI: 10.17188/1204122
title: Materials Data on PuGa by Materials Project

description: PuGa crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eight equivalent Ga atoms. All Pu–Ga bond lengths are 3.13 Å. In the second Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. There are four shorter (3.13 Å) and four longer (3.19 Å) Pu–Ga bond lengths. In the third Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. There are four shorter (3.12 Å) and four longer (3.20 Å) Pu–Ga bond lengths. Ga is bonded in a distorted q6 geometry to eight Pu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.
DOI: 10.17188/1204123
title: Materials Data on KMnBr3 by Materials Project

description: KMnBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.42–3.67 Å. Mn2+ is bonded to six Br1- atoms to form edge-sharing MnBr6 octahedra. There are a spread of Mn–Br bond distances ranging from 2.58–2.78 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1204124
title: Materials Data on K4MnBr6 by Materials Project

description: K4MnBr6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Br1- atoms. All K–Br bond lengths are 3.26 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are a spread of K–Br bond distances ranging from 3.40–3.58 Å. Mn2+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Mn–Br bond lengths are 2.73 Å. Br1- is bonded to five K1+ and one Mn2+ atom to form a mixture of distorted corner, edge, and face-sharing BrK5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–64°.
DOI: 10.17188/1204125
title: Materials Data on BiTePt by Materials Project

description: PtBiTe is Pyrite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded to three equivalent Bi3+ and three equivalent Te1- atoms to form PtBi3Te3 octahedra that share corners with twelve equivalent PtBi3Te3 octahedra, corners with three equivalent BiTePt3 trigonal pyramids, and corners with three equivalent TeBiPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–63°. All Pt–Bi bond lengths are 2.82 Å. All Pt–Te bond lengths are 2.77 Å. Bi3+ is bonded to three equivalent Pt2- and one Te1- atom to form distorted BiTePt3 trigonal pyramids that share corners with three equivalent PtBi3Te3 octahedra, corners with six equivalent BiTePt3 trigonal pyramids, and corners with nine equivalent TeBiPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. The Bi–Te bond length is 3.03 Å. Te1- is bonded to three equivalent Pt2- and one Bi3+ atom to form distorted TeBiPt3 trigonal pyramids that share corners with three equivalent PtBi3Te3 octahedra, corners with six equivalent TeBiPt3 trigonal pyramids, and corners with nine equivalent BiTePt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.
DOI: 10.17188/1204126
title: Materials Data on Te7Pd20 by Materials Project

description: Pd20Te7 is beta Plutonium-derived structured and crystallizes in the trigonal R-3 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 three Pd and three equivalent Te atoms. There are two shorter (2.89 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.67–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Te atoms. There are one shorter (2.73 Å) and three longer (2.95 Å) Pd–Pd bond lengths. All Pd–Te bond lengths are 2.69 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–2.97 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.93 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. Both Pd–Pd bond lengths are 3.12 Å. There are a spread of Pd–Te bond distances ranging from 2.71–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a cuboctahedral geometry to twelve Pd atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Pd atoms.
DOI: 10.17188/1204127
title: Materials Data on NaNO2 by Materials Project

description: NaNO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are four shorter (2.51 Å) and two longer (2.56 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one N3+ atom.
DOI: 10.17188/1204128
title: Materials Data on GeSb4Te7 by Materials Project

description: Ge1Sb4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge(SbTe2)2 sheet oriented in the (0, 0, 1) direction and one Sb2Te3 sheet oriented in the (0, 0, 1) direction. In the Ge(SbTe2)2 sheet, Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ge–Te bond lengths are 3.02 Å. Sb+2.50+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (3.02 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb+2.50+ atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms. In the Sb2Te3 sheet, Sb+2.50+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb+2.50+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms.
DOI: 10.17188/1204129
title: Materials Data on ZrBi2 by Materials Project

description: Bi2Zr crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.11–3.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.06–3.18 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Zr and three Bi atoms. There are one shorter (3.13 Å) and two longer (3.24 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Zr atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Zr and two equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six Zr atoms.
DOI: 10.17188/1204130
title: Materials Data on CuAsSe2 by Materials Project

description: CuAsSe2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.58 Å) Cu–Se bond lengths. As3+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent CuSe4 tetrahedra and corners with six equivalent AsSe4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.59 Å) As–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cu1+ and one As3+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to one Cu1+ and three equivalent As3+ atoms to form corner-sharing SeCuAs3 tetrahedra.
DOI: 10.17188/1204131
title: Materials Data on GeBi4Te7 by Materials Project

description: GeBi4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Bi2Te3 sheet oriented in the (0, 0, 1) direction and one GeBi2Te4 sheet oriented in the (0, 0, 1) direction. In the Bi2Te3 sheet, Bi3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.08 Å) and three longer (3.28 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form edge-sharing TeBi6 octahedra. In the GeBi2Te4 sheet, Ge2+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ge–Te bond lengths are 3.05 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (3.09 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeGe3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1204132
title: Materials Data on Nb2Cr4Si5 by Materials Project

description: Nb2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Nb2+ is bonded to seven Si+2.40- atoms to form a mixture of corner, edge, and face-sharing NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.57–2.75 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 8-coordinate geometry to two equivalent Cr2+ and six Si+2.40- atoms. Both Cr–Cr bond lengths are 2.43 Å. There are a spread of Cr–Si bond distances ranging from 2.42–2.53 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Cr–Si bond distances ranging from 2.35–2.74 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Nb2+, four equivalent Cr2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.43 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to one Nb2+, six Cr2+, and three equivalent Si+2.40- atoms. There are one shorter (2.35 Å) and two longer (2.69 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Nb2+ and five Cr2+ atoms.