cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201606
title: Materials Data on Ba(SiNi)2 by Materials Project

description: Ba(NiSi)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (3.34 Å) and two longer (3.47 Å) Ba–Si bond lengths. Ni3+ is bonded to four equivalent Si4- atoms to form a mixture of distorted corner and edge-sharing NiSi4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.30 Å) Ni–Si bond lengths. Si4- is bonded in a 5-coordinate geometry to two equivalent Ba2+, four equivalent Ni3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.
DOI: 10.17188/1201607
title: Materials Data on KSb2F7 by Materials Project

description: KSb2F7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KSb2F7 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.32 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.97–2.56 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.13 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one K1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms.
DOI: 10.17188/1201608
title: Materials Data on TeO2 by Materials Project

description: TeO2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (1.91 Å) and two longer (2.16 Å) Te–O bond lengths. O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1201609
title: Materials Data on K5ThF9 by Materials Project

description: K5ThF9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.27 Å. In the third K1+ site, K1+ is bonded to seven F1- atoms to form distorted corner-sharing KF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.62–3.06 Å. Th4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Th–F bond distances ranging from 2.32–2.44 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to six K1+ atoms to form FK6 octahedra that share corners with two equivalent FK6 octahedra, corners with two equivalent FK4Th square pyramids, an edgeedge with one FK4Th square pyramid, and faces with two equivalent FK5Th octahedra. The corner-sharing octahedral tilt angles are 40°. In the second F1- site, F1- is bonded to four K1+ and one Th4+ atom to form distorted FK4Th square pyramids that share corners with four FK6 octahedra, an edgeedge with one FK6 octahedra, and a faceface with one FK5Th octahedra. The corner-sharing octahedra tilt angles range from 38–47°. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the fifth F1- site, F1- is bonded to five K1+ and one Th4+ atom to form distorted FK5Th octahedra that share corners with two equivalent FK4Th square pyramids, faces with two equivalent FK6 octahedra, and a faceface with one FK4Th square pyramid. In the sixth F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Th4+ atom.
DOI: 10.17188/1201610
title: Materials Data on Na5Zr2F13 by Materials Project

description: Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.64 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.37 Å) and four longer (2.54 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ atom.
DOI: 10.17188/1201611
title: Materials Data on AlPd5I2 by Materials Project

description: Pd5AlI2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Pd5AlI2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent Al, and two equivalent I atoms. Both Pd–Pd bond lengths are 2.71 Å. Both Pd–Al bond lengths are 2.71 Å. Both Pd–I bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Al atoms to form PdAl4Pd8 cuboctahedra that share corners with four equivalent PdAl4Pd8 cuboctahedra, faces with four equivalent PdAl4Pd8 cuboctahedra, and faces with four equivalent AlPd12 cuboctahedra. All Pd–Al bond lengths are 2.90 Å. Al is bonded to twelve Pd atoms to form AlPd12 cuboctahedra that share corners with four equivalent AlPd12 cuboctahedra, faces with four equivalent PdAl4Pd8 cuboctahedra, and faces with four equivalent AlPd12 cuboctahedra. I is bonded in a 4-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1201612
title: Materials Data on CsSnCl3 by Materials Project

description: CsSnCl3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.00 Å. Sn2+ is bonded in a 4-coordinate geometry to three Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.55–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Cs1+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Sn2+ atom.
DOI: 10.17188/1201613
title: Materials Data on NiCl2 by Materials Project

description: NiCl2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three NiCl2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded to six equivalent Cl1- atoms to form edge-sharing NiCl6 octahedra. All Ni–Cl bond lengths are 2.37 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Ni2+ atoms.
DOI: 10.17188/1201614
title: Materials Data on IrBr3 by Materials Project

description: IrBr3 is Aluminum trichloride structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one IrBr3 sheet oriented in the (0, 0, 1) direction. Ir3+ is bonded to six Br1- atoms to form edge-sharing IrBr6 octahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Ir–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ir3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ir3+ atoms.
DOI: 10.17188/1201615
title: Materials Data on TlBr2 by Materials Project

description: TlTlBr4 is Iron carbide-like structured and crystallizes in the orthorhombic Pnna space group. The structure is zero-dimensional and consists of four thallium molecules and four TlBr4 clusters. In each TlBr4 cluster, Tl is bonded in a tetrahedral geometry to four Br atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Tl–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Tl atom. In the second Br site, Br is bonded in a single-bond geometry to one Tl atom.
DOI: 10.17188/1201616
title: Materials Data on SbBr3 by Materials Project

description: SbBr3 is Ammonia-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four antimony tribromide molecules. Sb3+ is bonded in a distorted T-shaped geometry to three Br1- atoms. There are two shorter (2.55 Å) and one longer (2.57 Å) Sb–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1201617
title: Materials Data on Nb5Sb4 by Materials Project

description: Nb5Sb4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb+2.40+ sites. In the first Nb+2.40+ site, Nb+2.40+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Nb–Sb bond lengths are 3.11 Å. In the second Nb+2.40+ site, Nb+2.40+ is bonded to five equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing NbSb5 trigonal bipyramids. There are three shorter (2.82 Å) and two longer (2.86 Å) Nb–Sb bond lengths. Sb3- is bonded in a 6-coordinate geometry to six Nb+2.40+ atoms.
DOI: 10.17188/1201618
title: Materials Data on ErCo5 by Materials Project

description: ErCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.14 Å) Er–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. All Co–Co bond lengths are 2.43 Å. In the second Co site, Co is bonded to four equivalent Er and eight Co atoms to form a mixture of corner, edge, and face-sharing CoEr4Co8 cuboctahedra. All Co–Co bond lengths are 2.45 Å.
DOI: 10.17188/1201619
title: Materials Data on RbCdBr3 by Materials Project

description: RbCdBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.55–3.75 Å. Cd2+ is bonded to six Br1- atoms to form edge-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.69–2.92 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one Rb1+ and three equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Cd2+ atom.
DOI: 10.17188/1201620
title: Materials Data on NaIO4 by Materials Project

description: NaIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.58 Å) and four longer (2.65 Å) Na–O bond lengths. O is bonded in a distorted trigonal planar geometry to two equivalent Na and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four equivalent O atoms.
DOI: 10.17188/1201621
title: Materials Data on Na2CoCl4 by Materials Project

description: Na2CoCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent NaCl6 octahedra, corners with two equivalent CoCl4 tetrahedra, edges with four NaCl6 octahedra, and edges with two equivalent CoCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Na–Cl bond distances ranging from 2.81–2.89 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with eight NaCl6 octahedra, corners with four equivalent CoCl4 tetrahedra, edges with two equivalent NaCl6 octahedra, and an edgeedge with one CoCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Na–Cl bond distances ranging from 2.83–2.92 Å. Co2+ is bonded to four Cl1- atoms to form CoCl4 tetrahedra that share corners with six NaCl6 octahedra and edges with three NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–Cl bond distances ranging from 2.25–2.28 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Co2+ atom to form distorted corner-sharing ClNa3Co trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Co2+ atom.
DOI: 10.17188/1201622
title: Materials Data on LiUF5 by Materials Project

description: LiUF5 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.35 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of U–F bond distances ranging from 2.22–2.68 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one U4+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent U4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U4+ atoms.
DOI: 10.17188/1201623
title: Materials Data on As3(HO2)5 by Materials Project

description: As3(HO2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form corner-sharing AsO6 octahedra. There is two shorter (1.79 Å) and four longer (1.90 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one As5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1201629
title: Materials Data on SnAsF7 by Materials Project

description: Sn3As2F15AsF6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of three AsF6 clusters and three Sn3As2F15 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to one As5+ atom. In each Sn3As2F15 cluster, Sn2+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Sn–F bond lengths. As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (1.79 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1201630
title: Materials Data on Ca12Be17O29 by Materials Project

description: Ca12Be17O29 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 pentagonal pyramids that share corners with four equivalent CaO6 pentagonal pyramids, corners with two equivalent BeO4 tetrahedra, corners with two equivalent BeO4 trigonal pyramids, and edges with three BeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.54 Å) Ca–O bond lengths. There are five inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form distorted BeO4 trigonal pyramids that share corners with three equivalent CaO6 pentagonal pyramids, a cornercorner with one BeO4 tetrahedra, corners with three equivalent BeO4 trigonal pyramids, and edges with three equivalent BeO4 tetrahedra. There is three shorter (1.56 Å) and one longer (2.26 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Be–O bond lengths are 1.55 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids, corners with three equivalent BeO4 tetrahedra, a cornercorner with one BeO4 trigonal pyramid, and edges with three equivalent BeO4 trigonal pyramids. There is three shorter (1.62 Å) and one longer (1.85 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and edges with six equivalent CaO6 pentagonal pyramids. All Be–O bond lengths are 1.69 Å. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and edges with three equivalent CaO6 pentagonal pyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Be–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and two Be2+ atoms to form a mixture of distorted edge and corner-sharing OCa3Be2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted body-centered cubic geometry to eight Be2+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and two Be2+ atoms to form a mixture of distorted edge and corner-sharing OCa3Be2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to three equivalent Ca2+ and two Be2+ atoms to form a mixture of edge and corner-sharing OCa3Be2 trigonal bipyramids.
DOI: 10.17188/1201631
title: Materials Data on RbNiBr3 by Materials Project

description: RbNiBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra, corners with six equivalent NiBr6 octahedra, faces with eight equivalent RbBr12 cuboctahedra, and faces with six equivalent NiBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.72 Å) and six longer (3.88 Å) Rb–Br bond lengths. Ni2+ is bonded to six equivalent Br1- atoms to form NiBr6 octahedra that share corners with six equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, and faces with two equivalent NiBr6 octahedra. All Ni–Br bond lengths are 2.56 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1201632
title: Materials Data on CaF2 by Materials Project

description: CaF2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ca–F bond lengths are 2.39 Å. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.
DOI: 10.17188/1201633
title: Materials Data on Sn4P3 by Materials Project

description: Sn4P3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sn4P3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing SnP6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.79 Å) and three longer (2.99 Å) Sn–P bond lengths. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three equivalent P3- atoms. All Sn–P bond lengths are 2.68 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Sn+2.25+ atoms to form a mixture of corner and edge-sharing PSn6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second P3- site, P3- is bonded to six Sn+2.25+ atoms to form a mixture of corner and edge-sharing PSn6 octahedra. The corner-sharing octahedral tilt angles are 5°.