cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263097
title: Materials Data on LaMg2Ni9 by Materials Project

description: LaMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.81–2.87 Å. La is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.18 Å) La–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent La, and seven Ni atoms to form NiLa2Mg3Ni7 cuboctahedra that share corners with seventeen NiMg6Ni6 cuboctahedra, edges with eight equivalent NiLa2Mg3Ni7 cuboctahedra, and faces with fourteen NiLa2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiLa2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa2Mg3Ni7 cuboctahedra.
DOI: 10.17188/1263098
title: Materials Data on Dy(CoB)2 by Materials Project

description: DyCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Dy–B bond lengths are 2.88 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Dy3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1263099
title: Materials Data on Zr2SbP by Materials Project

description: Zr2SbP is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent Sb3- and three equivalent P3- atoms to form a mixture of edge, face, and corner-sharing ZrSb3P3 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. All Zr–Sb bond lengths are 2.97 Å. All Zr–P bond lengths are 2.61 Å. Sb3- is bonded to six equivalent Zr3+ atoms to form distorted SbZr6 pentagonal pyramids that share corners with six equivalent PZr6 octahedra, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. P3- is bonded to six equivalent Zr3+ atoms to form PZr6 octahedra that share corners with six equivalent SbZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with six equivalent SbZr6 pentagonal pyramids.
DOI: 10.17188/1263100
title: Materials Data on HfZn2 by Materials Project

description: HfZn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent Zn atoms. All Hf–Hf bond lengths are 3.19 Å. All Hf–Zn bond lengths are 3.05 Å. Zn is bonded to six equivalent Hf and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnHf6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.60 Å.
DOI: 10.17188/1263101
title: Materials Data on Na2SeO4 by Materials Project

description: Na2SeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent NaO6 pentagonal pyramids, corners with four equivalent SeO4 tetrahedra, edges with four equivalent NaO6 pentagonal pyramids, and an edgeedge with one SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. Se6+ is bonded to four equivalent O2- atoms to form SeO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and edges with two equivalent NaO6 pentagonal pyramids. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Se6+ atom.
DOI: 10.17188/1263102
title: Materials Data on Sn3Te3Ir2 by Materials Project

description: Ir2Sn3Te3 is Hausmannite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three Sn and three Te atoms to form IrSn3Te3 octahedra that share corners with six IrSn3Te3 octahedra and corners with six TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are two shorter (2.62 Å) and one longer (2.64 Å) Ir–Sn bond lengths. There are one shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir site, Ir is bonded to three equivalent Sn and three equivalent Te atoms to form IrSn3Te3 octahedra that share corners with six equivalent IrSn3Te3 octahedra and corners with six equivalent TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. All Ir–Sn bond lengths are 2.64 Å. All Ir–Te bond lengths are 2.68 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.12 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. In the second Te site, Te is bonded to two Ir and two equivalent Sn atoms to form distorted TeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Te3 octahedra, corners with four TeSn2Ir2 tetrahedra, and an edgeedge with one TeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°.
DOI: 10.17188/1263103
title: Materials Data on Ag3AsSe3 by Materials Project

description: Ag3AsSe3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.58–2.85 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.46 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one As3+ atom.
DOI: 10.17188/1263104
title: Materials Data on Zn(RhO2)2 by Materials Project

description: ZnRh2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.08 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Rh3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnRh3 trigonal pyramids.
DOI: 10.17188/1263105
title: Materials Data on NbAlCo2 by Materials Project

description: Co2AlNb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Nb–Co bond lengths are 2.59 Å. Co is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Al atoms. All Co–Al bond lengths are 2.59 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1263106
title: Materials Data on TmTl by Materials Project

description: TmTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Tm atoms.
DOI: 10.17188/1263107
title: Materials Data on HoSi2Ni by Materials Project

description: HoNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to four equivalent Ni and ten Si atoms. All Ho–Ni bond lengths are 3.03 Å. There are a spread of Ho–Si bond distances ranging from 3.00–3.10 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ho and five Si atoms. There are one shorter (2.26 Å) and four longer (2.32 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four equivalent Ho and four equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Ho, one Ni, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.
DOI: 10.17188/1263108
title: Materials Data on Cd4GeS6 by Materials Project

description: Cd4GeS6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.58–3.35 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with five CdS4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.61 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with five CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.64 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.66 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with six CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cd2+ and one Ge4+ atom. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.
DOI: 10.17188/1263109
title: Materials Data on HoNiC2 by Materials Project

description: HoNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.62 Å) and four longer (2.66 Å) Ho–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.93 Å) and two longer (1.99 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Ho3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.37 Å.
DOI: 10.17188/1263110
title: Materials Data on ThP2O7 by Materials Project

description: ThP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent O2- atoms to form ThO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Th–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ThO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Th4+ and one P5+ atom.
DOI: 10.17188/1263111
title: Materials Data on Ca(PRu)2 by Materials Project

description: Ca(RuP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.17 Å. Ru2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing RuP4 tetrahedra. All Ru–P bond lengths are 2.34 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ru2+, and one P3- atom. The P–P bond length is 2.62 Å.
DOI: 10.17188/1263113
title: Materials Data on LiGa2Pd by Materials Project

description: LiPdGa2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Pd and eight equivalent Ga atoms. All Li–Pd bond lengths are 3.10 Å. All Li–Ga bond lengths are 2.68 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.68 Å. Ga is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pd atoms.
DOI: 10.17188/1263114
title: Materials Data on LuSb by Materials Project

description: LuSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent Sb3- atoms to form a mixture of corner and edge-sharing LuSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Sb bond lengths are 3.05 Å. Sb3- is bonded to six equivalent Lu3+ atoms to form a mixture of corner and edge-sharing SbLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1263115
title: Materials Data on AgBF5 by Materials Project

description: AgFBF4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent BF4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ag–F bond distances ranging from 2.05–2.39 Å. B3+ is bonded to four equivalent F1- atoms to form BF4 tetrahedra that share corners with four equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All B–F bond lengths are 1.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ag2+ and one B3+ atom.
DOI: 10.17188/1263116
title: Materials Data on Sm(GeRh)2 by Materials Project

description: Sm(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All Sm–Rh bond lengths are 3.35 Å. All Sm–Ge bond lengths are 3.22 Å. Rh is bonded to four equivalent Sm and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing RhSm4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.58 Å.
DOI: 10.17188/1263117
title: Materials Data on LaRhO3 by Materials Project

description: LaRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 2.36–2.77 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Rh–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OLa2Rh2 trigonal pyramids.
DOI: 10.17188/1263118
title: Materials Data on Th(SiRu)2 by Materials Project

description: ThRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Th–Si bond lengths are 3.26 Å. Ru2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.41 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Th4+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1263119
title: Materials Data on Ca(AsPd)2 by Materials Project

description: CaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent As3- atoms to form CaAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent CaAs8 hexagonal bipyramids. All Ca–As bond lengths are 3.32 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent CaAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent CaAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.55 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.49 Å.
DOI: 10.17188/1263120
title: Materials Data on Sm(NiGe)2 by Materials Project

description: Sm(NiGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Sm–Ni bond lengths are 3.21 Å. All Sm–Ge bond lengths are 3.18 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.37 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1263121
title: Materials Data on AlSiP3 by Materials Project

description: AlSiP3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aluminum molecules and two SiP3 ribbons oriented in the (1, 0, 0) direction. In each SiP3 ribbon, Si4- is bonded to four P+0.33+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.29 Å. There are two inequivalent P+0.33+ sites. In the first P+0.33+ site, P+0.33+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the second P+0.33+ site, P+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1263122
title: Materials Data on Cu4P2O9 by Materials Project

description: Cu4O(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.28 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with four PO4 tetrahedra, a cornercorner with one CuO5 trigonal bipyramid, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. In the fourth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.96 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 three equivalent CuO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with four CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a tetrahedral geometry to four Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Cu2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom.
DOI: 10.17188/1263123
title: Materials Data on TaSi2 by Materials Project

description: TaSi2 is Titanium Disilicide-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ta is bonded in a distorted q6 geometry to ten equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.62–2.84 Å. Si is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.84 Å.
DOI: 10.17188/1263124
title: Materials Data on NdCoSi2 by Materials Project

description: NdCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent Co and ten Si atoms. All Nd–Co bond lengths are 3.16 Å. There are a spread of Nd–Si bond distances ranging from 3.09–3.21 Å. Co is bonded in a 9-coordinate geometry to four equivalent Nd and five Si atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.36 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd, one Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.48 Å.