cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189657
title: Materials Data on ScTeO3F by Materials Project

description: ScTeO3F crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form corner-sharing ScO2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. Both Sc–O bond lengths are 2.08 Å. There are two shorter (2.05 Å) and two longer (2.10 Å) Sc–F bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.20 Å. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Sc3+ and one Te4+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms.
DOI: 10.17188/1189658
title: Materials Data on SnHgO3 by Materials Project

description: HgSnO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Hg2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Hg–O bond lengths are 2.25 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Sn–O bond lengths are 2.11 Å. O2- is bonded in a 3-coordinate geometry to one Hg2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1189659
title: Materials Data on Sb2Pd by Materials Project

description: PdSb2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pd2+ is bonded to six equivalent Sb1- atoms to form PdSb6 octahedra that share corners with twelve equivalent PdSb6 octahedra and corners with six equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pd–Sb bond lengths are 2.72 Å. Sb1- is bonded to three equivalent Pd2+ and one Sb1- atom to form distorted SbSbPd3 trigonal pyramids that share corners with three equivalent PdSb6 octahedra and corners with fifteen equivalent SbSbPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Sb–Sb bond length is 2.89 Å.
DOI: 10.17188/1189660
title: Materials Data on YB2Pd7 by Materials Project

description: YPd7B2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Pd atoms to form YPd12 cuboctahedra that share corners with twelve equivalent YPd12 cuboctahedra, faces with six equivalent PdPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Y–Pd bond lengths are 3.00 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to two equivalent Y, two equivalent Pd, and two equivalent B atoms. Both Pd–Pd bond lengths are 3.00 Å. Both Pd–B bond lengths are 2.12 Å. In the second Pd site, Pd is bonded to twelve equivalent Pd atoms to form PdPd12 cuboctahedra that share corners with twelve equivalent PdPd12 cuboctahedra, faces with six equivalent YPd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra, faces with four equivalent YPd12 cuboctahedra, and faces with four equivalent PdPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189661
title: Materials Data on YP5O14 by Materials Project

description: YP5O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.64 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.63 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Y3+ and one P5+ atom.
DOI: 10.17188/1189662
title: Materials Data on CeS2 by Materials Project

description: CeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing SCe5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ce4+ and one S2- atom. The S–S bond length is 2.17 Å.
DOI: 10.17188/1189663
title: Materials Data on NdS2 by Materials Project

description: NdS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.17 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one S+1.50- atom. The S–S bond length is 2.15 Å.
DOI: 10.17188/1189664
title: Materials Data on P3Rh by Materials Project

description: RhP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent P1- atoms to form RhP6 octahedra that share corners with six equivalent RhP6 octahedra and corners with twelve equivalent PP2Rh2 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Rh–P bond lengths are 2.36 Å. P1- is bonded to two equivalent Rh3+ and two equivalent P1- atoms to form PP2Rh2 tetrahedra that share corners with four equivalent RhP6 octahedra, corners with ten equivalent PP2Rh2 tetrahedra, and an edgeedge with one PP2Rh2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.25 Å) and one longer (2.32 Å) P–P bond lengths.
DOI: 10.17188/1189665
title: Materials Data on Mg(ScGa)2 by Materials Project

description: Mg(ScGa)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Ga atoms. All Mg–Ga bond lengths are 2.82 Å. Sc is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (2.84 Å) and four longer (2.92 Å) Sc–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Sc, and one Ga atom. The Ga–Ga bond length is 2.55 Å.
DOI: 10.17188/1189666
title: Materials Data on ScSiPt2 by Materials Project

description: ScPt2Si crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc2+ is bonded in a 3-coordinate geometry to three equivalent Si4- atoms. There are one shorter (2.79 Å) and two longer (2.86 Å) Sc–Si bond lengths. Pt1+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Pt–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to three equivalent Sc2+ and six equivalent Pt1+ atoms.
DOI: 10.17188/1189667
title: Materials Data on Sc5Si7Pt9 by Materials Project

description: Sc5Pt9Si7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are six shorter (3.23 Å) and three longer (3.33 Å) Sc–Pt bond lengths. In the second Sc+2.80+ site, Sc+2.80+ is bonded in a 6-coordinate geometry to nine Pt2- atoms. There are six shorter (3.12 Å) and three longer (3.43 Å) Sc–Pt bond lengths. In the third Sc+2.80+ site, Sc+2.80+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Sc–Pt bond distances ranging from 2.92–3.04 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four Sc+2.80+, two equivalent Pt2-, and four Si+0.57+ atoms. Both Pt–Pt bond lengths are 2.87 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.48 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four Sc+2.80+, one Pt2-, and four Si+0.57+ atoms. The Pt–Pt bond length is 2.84 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.80 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Sc+2.80+, three Pt2-, and four Si+0.57+ atoms. There are three shorter (2.48 Å) and one longer (2.53 Å) Pt–Si bond lengths. There are three inequivalent Si+0.57+ sites. In the first Si+0.57+ site, Si+0.57+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Si+0.57+ site, Si+0.57+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Si+0.57+ site, Si+0.57+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.
DOI: 10.17188/1189668
title: Materials Data on EuAsO4 by Materials Project

description: EuAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.40 Å) and four longer (2.52 Å) Eu–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one As5+ atom.
DOI: 10.17188/1189669
title: Materials Data on ErGePt by Materials Project

description: ErPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Er–Pt bond distances ranging from 2.99–3.24 Å. There are a spread of Er–Ge bond distances ranging from 3.01–3.22 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.55–2.77 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Pt atoms.
DOI: 10.17188/1189670
title: Materials Data on DyIr2 by Materials Project

description: DyIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Dy–Ir bond lengths are 3.14 Å. Ir is bonded to six equivalent Dy and six equivalent Ir atoms to form a mixture of edge, face, and corner-sharing IrDy6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.68 Å.
DOI: 10.17188/1189671
title: Materials Data on LuGePt by Materials Project

description: LuPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Lu–Pt bond distances ranging from 2.96–3.23 Å. There are a spread of Lu–Ge bond distances ranging from 2.99–3.21 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.74 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Lu and four equivalent Pt atoms.
DOI: 10.17188/1189672
title: Materials Data on Sc2Si2Ru by Materials Project

description: Sc2RuSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with four equivalent RuSi4 trigonal pyramids, edges with six equivalent ScSi6 pentagonal pyramids, edges with two equivalent RuSi4 trigonal pyramids, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Sc–Si bond distances ranging from 2.77–3.02 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–2.92 Å. Ru2+ is bonded to four Si4- atoms to form RuSi4 trigonal pyramids that share corners with four equivalent ScSi6 pentagonal pyramids, corners with two equivalent RuSi4 trigonal pyramids, edges with two equivalent ScSi6 pentagonal pyramids, and edges with two equivalent RuSi4 trigonal pyramids. There are a spread of Ru–Si bond distances ranging from 2.35–2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc3+, one Ru2+, and one Si4- atom. The Si–Si bond length is 2.44 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc3+, three equivalent Ru2+, and one Si4- atom. The Si–Si bond length is 2.49 Å.
DOI: 10.17188/1189673
title: Materials Data on CsB(CN)4 by Materials Project

description: Cs(CN)4B crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four boron molecules and one Cs(CN)4 framework. In the Cs(CN)4 framework, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. There are four shorter (3.30 Å) and four longer (3.44 Å) Cs–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C2+ atom.
DOI: 10.17188/1189674
title: Materials Data on CuB(CN)4 by Materials Project

description: BCu(CN)4 is Tetraauricupride structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one boron molecule and one Cu(CN)4 cluster. In the Cu(CN)4 cluster, Cu1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cu–N bond lengths are 1.95 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.
DOI: 10.17188/1189675
title: Materials Data on NbIr by Materials Project

description: IrNb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nb is bonded to eight equivalent Ir atoms to form a mixture of distorted edge, corner, and face-sharing NbIr8 cuboctahedra. All Nb–Ir bond lengths are 2.82 Å. Ir is bonded to eight equivalent Nb atoms to form a mixture of distorted edge, corner, and face-sharing IrNb8 cuboctahedra.
DOI: 10.17188/1189676
title: Materials Data on LiB(CN)4 by Materials Project

description: LiBC4N4 is Tetraauricupride structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one boron, metallic molecule and one Li(CN)4 cluster. In the Li(CN)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.06 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Li1+ and one C2+ atom.
DOI: 10.17188/1189677
title: Materials Data on RbB(CN)4 by Materials Project

description: Rb(CN)4B crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four boron molecules and one Rb(CN)4 framework. In the Rb(CN)4 framework, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. There are four shorter (3.11 Å) and four longer (3.33 Å) Rb–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C2+ atom.
DOI: 10.17188/1189678
title: Materials Data on TlB(CN)4 by Materials Project

description: BTl(CN)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four boron molecules and one Tl(CN)4 framework. In the Tl(CN)4 framework, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. There are four shorter (3.03 Å) and four longer (3.32 Å) Tl–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom.
DOI: 10.17188/1189679
title: Materials Data on BaZnSnS4 by Materials Project

description: BaZnSnS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.32 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.33 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.42 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.41 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.44 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded to two Ba2+, one Zn2+, and one Sn4+ atom to form distorted corner-sharing SBa2ZnSn tetrahedra. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Sn4+ atom.
DOI: 10.17188/1189680
title: Materials Data on Rb2UF6 by Materials Project

description: Rb2UF6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.93–3.17 Å. U4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of U–F bond distances ranging from 2.21–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent U4+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one U4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one U4+ atom.
DOI: 10.17188/1189681
title: Materials Data on K2ZrF6 by Materials Project

description: K2ZrF6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.98 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.27 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.
DOI: 10.17188/1189682
title: Materials Data on NaSn2F5 by Materials Project

description: NaSn2F5 crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.45 Å) and four longer (2.49 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are four shorter (2.28 Å) and two longer (2.52 Å) Na–F bond lengths. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.52 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Sn2+ atom.
DOI: 10.17188/1189683
title: Materials Data on Fe by Materials Project

description: Fe is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeFe12 cuboctahedra. There are six shorter (2.41 Å) and six longer (2.47 Å) Fe–Fe bond lengths.