cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275147
title: Materials Data on LaNiSb3 by Materials Project

description: LaNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.25–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.52 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.71 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.16 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Ni2+, and one Sb+1.67- atom.
DOI: 10.17188/1275148
title: Materials Data on CsLaZr6FeCl18 by Materials Project

description: CsLaZr6FeCl18 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are six shorter (3.98 Å) and six longer (4.15 Å) Cs–Cl bond lengths. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent ZrFeCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All La–Cl bond lengths are 2.82 Å. Zr2+ is bonded to one Fe2+ and five Cl1- atoms to form ZrFeCl5 octahedra that share a cornercorner with one LaCl6 octahedra, a cornercorner with one ZrFeCl5 octahedra, and edges with four equivalent ZrFeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–Fe bond length is 2.44 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.73 Å. Fe2+ is bonded in an octahedral geometry to six equivalent Zr2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to one Cs1+ and two equivalent Zr2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one Zr2+ atom.
DOI: 10.17188/1275149
title: Materials Data on ZrTe by Materials Project

description: ZrTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Zr–Te bond lengths are 2.94 Å. Te2- is bonded to six equivalent Zr2+ atoms to form a mixture of distorted corner and edge-sharing TeZr6 pentagonal pyramids.
DOI: 10.17188/1275150
title: Materials Data on Sr6FeC2N7 by Materials Project

description: Sr6FeC2N7 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–N bond distances ranging from 2.60–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.04 Å. Fe3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.86 Å. C3+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C3+ atom. In the fourth N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra.
DOI: 10.17188/1275151
title: Materials Data on CsAuBr3 by Materials Project

description: CsAuBr3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight AuBr6 octahedra. There are four shorter (3.99 Å) and eight longer (4.07 Å) Cs–Br bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six Br1- atoms to form distorted AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.52 Å) and two longer (3.40 Å) Au–Br bond lengths. In the second Au2+ site, Au2+ is bonded to six Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.46 Å) and four longer (3.09 Å) Au–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and two Au2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.
DOI: 10.17188/1275152
title: Materials Data on Dy3CuSiSe7 by Materials Project

description: Dy3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Cu1+ atom.
DOI: 10.17188/1275153
title: Materials Data on AlAu2 by Materials Project

description: Au2Al crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.71–2.89 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four equivalent Al atoms. There are two shorter (2.66 Å) and two longer (2.72 Å) Au–Al bond lengths. Al is bonded in a distorted q6 geometry to nine Au atoms.
DOI: 10.17188/1275154
title: Materials Data on TeCl4 by Materials Project

description: TeCl4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four TeCl4 clusters. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.37–2.94 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form edge-sharing TeCl6 octahedra. There are a spread of Te–Cl bond distances ranging from 2.36–2.96 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Te4+ atoms.
DOI: 10.17188/1275155
title: Materials Data on Ba3Zr6BeCl18 by Materials Project

description: Ba3BeZr6Cl18 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to nine Cl atoms. There are three shorter (3.14 Å) and six longer (3.56 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded to six equivalent Cl atoms to form distorted BaCl6 octahedra that share corners with six equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ba–Cl bond lengths are 3.18 Å. Be is bonded in an octahedral geometry to six equivalent Zr atoms. All Be–Zr bond lengths are 2.35 Å. Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one BaCl6 octahedra, a cornercorner with one ZrBeCl5 octahedra, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of Zr–Cl bond distances ranging from 2.57–2.74 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to one Ba and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a 2-coordinate geometry to one Ba and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to two Ba and one Zr atom.
DOI: 10.17188/1275156
title: Materials Data on Th2Al2C3 by Materials Project

description: Th2Al2C3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded to six C atoms to form a mixture of distorted corner and edge-sharing ThC6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Th–C bond distances ranging from 2.57–2.79 Å. Al is bonded in a trigonal non-coplanar geometry to three C atoms. There are one shorter (1.97 Å) and two longer (2.13 Å) Al–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 20–62°. In the second C site, C is bonded to four equivalent Th and two equivalent Al atoms to form a mixture of corner and edge-sharing CTh4Al2 octahedra. The corner-sharing octahedra tilt angles range from 22–62°.
DOI: 10.17188/1275157
title: Materials Data on La3(CrN3)2 by Materials Project

description: La3Cr2N6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.55–2.74 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.60 Å. Cr+4.50+ is bonded to five N3- atoms to form corner-sharing CrN5 square pyramids. There is one shorter (1.83 Å) and four longer (1.95 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent La3+ and one Cr+4.50+ atom to form distorted NLa5Cr octahedra that share corners with sixteen NLa5Cr octahedra, edges with eight equivalent NLa5Cr octahedra, and faces with four equivalent NLa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the second N3- site, N3- is bonded to four La3+ and two equivalent Cr+4.50+ atoms to form distorted NLa4Cr2 octahedra that share corners with fourteen NLa5Cr octahedra, edges with three equivalent NLa4Cr2 octahedra, and faces with six NLa5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1275158
title: Materials Data on C by Materials Project

description: C is diamond-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent C sites. In the first C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.57 Å) C–C bond length. In the second C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. All C–C bond lengths are 1.55 Å. In the third C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) C–C bond length. In the fourth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. In the fifth C site, C is bonded to four C atoms to form corner-sharing CC4 tetrahedra. The C–C bond length is 1.55 Å.
DOI: 10.17188/1275159
title: Materials Data on Ta3AlC2 by Materials Project

description: Ta3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.86 Å. All Ta–C bond lengths are 2.20 Å. In the second Ta site, Ta is bonded to six equivalent C atoms to form edge-sharing TaC6 octahedra. All Ta–C bond lengths are 2.22 Å. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1275160
title: Materials Data on Sm(AlCl4)2 by Materials Project

description: Sm(AlCl4)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sm(AlCl4)2 sheet oriented in the (1, 0, 0) direction. Sm2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.96–2.99 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.17 Å) and one longer (2.18 Å) Al–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Sm2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sm2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sm2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sm2+ and one Al3+ atom.
DOI: 10.6084/m9.figshare.13244372.v1
title: Bibliotecas Contemporâneas

description: Bibliotecas contemporâneas.Bibliotecas século XXI.
DOI: 10.17188/1275161
title: Materials Data on K8Tl11 by Materials Project

description: K8Tl11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven Tl atoms. There are a spread of K–Tl bond distances ranging from 3.64–4.07 Å. In the second K site, K is bonded in a distorted trigonal non-coplanar geometry to nine Tl atoms. There are a spread of K–Tl bond distances ranging from 3.83–4.16 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 10-coordinate geometry to six K and four Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.15–3.29 Å. In the second Tl site, Tl is bonded in a 2-coordinate geometry to four K and six Tl atoms. Both Tl–Tl bond lengths are 3.51 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to six equivalent K and six Tl atoms.
DOI: 10.17188/1275162
title: Materials Data on La5(SiN3)3 by Materials Project

description: La5Si3N9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.47–3.12 Å. In the second La3+ site, La3+ is bonded to seven N3- atoms to form LaN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent LaN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of La–N bond distances ranging from 2.50–2.69 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.41–2.93 Å. In the fourth La3+ site, La3+ is bonded to six N3- atoms to form distorted LaN6 octahedra that share corners with six SiN4 tetrahedra, an edgeedge with one LaN6 octahedra, and edges with two equivalent LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.41–2.81 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent LaN6 octahedra, corners with two equivalent LaN7 pentagonal bipyramids, and a cornercorner with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–72°. There is two shorter (1.76 Å) and two longer (1.78 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN4 tetrahedra and edges with two equivalent LaN7 pentagonal bipyramids. There is three shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent LaN6 octahedra, corners with two equivalent SiN4 tetrahedra, and edges with two equivalent LaN7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to three La3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three La3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal bipyramidal geometry to four La3+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four La3+ and one Si4+ atom. In the fifth N3- site, N3- is bonded in a 6-coordinate geometry to five La3+ and one Si4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one Si4+ atom.
DOI: 10.17188/1275163
title: Materials Data on Tb(SiAu)2 by Materials Project

description: TbAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb3+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent TbSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent TbSi8 hexagonal bipyramids. All Tb–Si bond lengths are 3.23 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent TbSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent TbSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.57 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Tb3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.30 Å.
DOI: 10.17188/1275164
title: Materials Data on NbI5 by Materials Project

description: NbI5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydriodic acid molecules and two tetraiodoniobium molecules.
DOI: 10.17188/1275165
title: Materials Data on NaLa4I7N2 by Materials Project

description: NaLa4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.51 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.19–3.40 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and five I1- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.85 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) La–N bond lengths. There are a spread of La–I bond distances ranging from 3.22–3.49 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both La–N bond lengths are 2.38 Å. There are a spread of La–I bond distances ranging from 3.27–3.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. In the second N3- site, N3- is bonded to four La3+ atoms to form edge-sharing NLa4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two La3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three La3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two La3+ atoms. In the seventh I1- site, I1- is bonded in a 5-coordinate geometry to one Na1+ and four La3+ atoms.
DOI: 10.17188/1275166
title: Materials Data on Bi2Pt by Materials Project

description: Bi2Pt is Calaverite structured and crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of one Bi2Pt sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Bi1+ atoms to form edge-sharing PtBi6 octahedra. There are three shorter (2.79 Å) and three longer (2.80 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded to six equivalent Bi1+ atoms to form edge-sharing PtBi6 octahedra. All Pt–Bi bond lengths are 2.79 Å. Bi1+ is bonded in a distorted T-shaped geometry to three Pt2- atoms.