cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662726
title: Materials Data on KNb3VCl11 by Materials Project

description: KNb3VCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with two equivalent KCl12 cuboctahedra, corners with two equivalent VCl6 octahedra, corners with ten NbCl6 octahedra, edges with two equivalent KCl12 cuboctahedra, faces with two equivalent NbCl6 octahedra, and faces with two equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of K–Cl bond distances ranging from 3.44–3.79 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with four equivalent KCl12 cuboctahedra, an edgeedge with one VCl6 octahedra, and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent KCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.64 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent KCl12 cuboctahedra, and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.45–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Nb2+, and one V4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb2+, and one V4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+, one Nb2+, and one V4+ atom.
DOI: 10.17188/1662728
title: Materials Data on Li3TiFe3O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662730
title: Materials Data on LuCo(CN)6 by Materials Project

description: LuCo(CN)6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent N3- atoms. All Lu–N bond lengths are 2.30 Å. Co1+ is bonded in a distorted octahedral geometry to six equivalent C+2.33+ atoms. All Co–C bond lengths are 1.86 Å. C+2.33+ is bonded in a distorted linear geometry to one Co1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Lu3+ and one C+2.33+ atom.
DOI: 10.17188/1662731
title: Materials Data on Sn3Te2Se by Materials Project

description: Sn3Te2Se is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SnTe3Se3 octahedra and edges with twelve SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.17 Å. In the second Sn2+ site, Sn2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SnTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–Te bond lengths are 3.18 Å. All Sn–Se bond lengths are 3.07 Å. Te2- is bonded to six Sn2+ atoms to form TeSn6 octahedra that share corners with three equivalent TeSn6 octahedra, corners with three equivalent SeSn6 octahedra, edges with three equivalent SeSn6 octahedra, and edges with nine equivalent TeSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Se2- is bonded to six equivalent Sn2+ atoms to form SeSn6 octahedra that share corners with six equivalent TeSn6 octahedra, edges with six equivalent TeSn6 octahedra, and edges with six equivalent SeSn6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1662732
title: Materials Data on FeCuS2 by Materials Project

description: CuFeS2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1662733
title: Materials Data on Cr3AsC by Materials Project

description: Cr3CAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and three equivalent As3- atoms. Both Cr–C bond lengths are 1.99 Å. All Cr–As bond lengths are 2.54 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded in a distorted bent 150 degrees geometry to two equivalent C4- and two equivalent As3- atoms. Both Cr–C bond lengths are 1.91 Å. Both Cr–As bond lengths are 2.52 Å. C4- is bonded to six Cr+2.33+ atoms to form a mixture of edge and corner-sharing CCr6 octahedra. The corner-sharing octahedral tilt angles are 24°. As3- is bonded in a 8-coordinate geometry to eight Cr+2.33+ atoms.
DOI: 10.17188/1662736
title: Materials Data on Mg6VH16 by Materials Project

description: Mg6VH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.95 Å) and four longer (2.13 Å) Mg–H bond lengths. V2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All V–H bond lengths are 1.78 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing HMg3V tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1662738
title: Materials Data on CsMg6Ti by Materials Project

description: CsMg6Ti crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to two equivalent Cs and twelve Mg atoms. Both Cs–Cs bond lengths are 3.43 Å. There are eight shorter (3.72 Å) and four longer (4.00 Å) Cs–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Cs and ten Mg atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. There are eight shorter (3.34 Å) and two longer (3.43 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. There are two shorter (3.33 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ti bond lengths are 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ti atoms. Both Mg–Mg bond lengths are 3.43 Å. Both Mg–Ti bond lengths are 2.91 Å. Ti is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1662739
title: Materials Data on BiI3 by Materials Project

description: BiI3 is Chromium trichloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiI3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.08–3.16 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
DOI: 10.17188/1662740
title: Materials Data on LiHoS2 by Materials Project

description: LiHoS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.76 Å) Li–S bond lengths. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.65 Å) and four longer (2.76 Å) Ho–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Ho3+ atoms to form SLi4Ho2 octahedra that share corners with six equivalent SLi4Ho2 octahedra and edges with twelve SLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1662741
title: Materials Data on Ba2InSbSe5 by Materials Project

description: Ba2InSbSe5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.70 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and edges with two equivalent SbSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.60–2.70 Å. Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share edges with two equivalent SbSe6 octahedra and edges with two equivalent InSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.66–3.39 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent In3+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded to three Ba2+ and two equivalent Sb3+ atoms to form distorted SeBa3Sb2 trigonal bipyramids that share corners with two equivalent SeBa3InSb2 octahedra, corners with six SeBa4In square pyramids, edges with three equivalent SeBa3InSb2 octahedra, edges with four SeBa4Sb square pyramids, and edges with two equivalent SeBa3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the third Se2- site, Se2- is bonded to three Ba2+, one In3+, and two equivalent Sb3+ atoms to form distorted SeBa3InSb2 octahedra that share corners with six SeBa4In square pyramids, corners with two equivalent SeBa3Sb2 trigonal bipyramids, edges with two equivalent SeBa3InSb2 octahedra, edges with three equivalent SeBa4Sb square pyramids, edges with three equivalent SeBa3Sb2 trigonal bipyramids, and a faceface with one SeBa4In square pyramid. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Sb3+ atom to form SeBa4Sb square pyramids that share corners with two equivalent SeBa3InSb2 octahedra, corners with four equivalent SeBa4In square pyramids, corners with two equivalent SeBa3Sb2 trigonal bipyramids, edges with three equivalent SeBa3InSb2 octahedra, edges with four SeBa4In square pyramids, and edges with three equivalent SeBa3Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In square pyramids that share corners with four equivalent SeBa3InSb2 octahedra, corners with four equivalent SeBa4Sb square pyramids, corners with four equivalent SeBa3Sb2 trigonal bipyramids, edges with four SeBa4In square pyramids, an edgeedge with one SeBa3Sb2 trigonal bipyramid, and a faceface with one SeBa3InSb2 octahedra. The corner-sharing octahedra tilt angles range from 41–65°.
DOI: 10.17188/1662742
title: Materials Data on Ca2AlCrO5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1662743
title: Materials Data on La3YSb3 by Materials Project

description: La3YSb3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent La2+ sites. In the first La2+ site, La2+ is bonded to six Sb3- atoms to form distorted LaSb6 octahedra that share corners with six equivalent YSb6 octahedra, corners with nine LaSb6 octahedra, edges with six LaSb6 octahedra, faces with two equivalent YSb6 octahedra, and faces with three LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of La–Sb bond distances ranging from 3.23–3.47 Å. In the second La2+ site, La2+ is bonded to six Sb3- atoms to form distorted LaSb6 octahedra that share corners with two equivalent YSb6 octahedra, corners with thirteen LaSb6 octahedra, edges with two equivalent YSb6 octahedra, edges with four equivalent LaSb6 octahedra, faces with two equivalent YSb6 octahedra, and faces with three LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of La–Sb bond distances ranging from 3.19–3.48 Å. In the third La2+ site, La2+ is bonded to six Sb3- atoms to form distorted LaSb6 octahedra that share corners with four equivalent YSb6 octahedra, corners with eleven LaSb6 octahedra, edges with two equivalent LaSb6 octahedra, edges with four equivalent YSb6 octahedra, and faces with five LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of La–Sb bond distances ranging from 3.20–3.51 Å. Y3+ is bonded to six Sb3- atoms to form distorted YSb6 octahedra that share corners with three equivalent YSb6 octahedra, corners with twelve LaSb6 octahedra, edges with six LaSb6 octahedra, a faceface with one YSb6 octahedra, and faces with four LaSb6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Y–Sb bond distances ranging from 3.11–3.47 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six La2+ and two equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa6Y2 hexagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six La2+ and two equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa6Y2 hexagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six La2+ and two equivalent Y3+ atoms. In the fourth Sb3- site, Sb3- is bonded to six La2+ and two equivalent Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa6Y2 hexagonal bipyramids.
DOI: 10.17188/1662744
title: Materials Data on Fe(ClO2)3 by Materials Project

description: (Fe(O3Cl)2)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hydrochloric acid molecules and two Fe(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(O3Cl)2 ribbon, Fe is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All Fe–O bond lengths are 2.19 Å. Both Fe–Cl bond lengths are 2.28 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Fe and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Cl is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1662746
title: Materials Data on YbAlCo by Materials Project

description: YbCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to three equivalent Yb, five Co, and seven Al atoms. There are one shorter (3.22 Å) and two longer (3.28 Å) Yb–Yb bond lengths. There are a spread of Yb–Co bond distances ranging from 2.92–3.19 Å. There are a spread of Yb–Al bond distances ranging from 3.12–3.16 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Yb, seven Co, and five Al atoms. The Yb–Yb bond length is 2.91 Å. There are a spread of Yb–Co bond distances ranging from 3.01–3.17 Å. There are a spread of Yb–Al bond distances ranging from 3.00–3.18 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Yb and six Al atoms to form CoYb6Al6 cuboctahedra that share corners with four equivalent CoYb6Al6 cuboctahedra, corners with four equivalent AlYb6Al2Co4 cuboctahedra, edges with two equivalent CoYb6Al6 cuboctahedra, and faces with fourteen AlYb6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.62–2.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Yb, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.48–2.90 Å. Both Co–Al bond lengths are 2.54 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Yb, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Yb, four Co, and two equivalent Al atoms to form distorted AlYb6Al2Co4 cuboctahedra that share corners with two equivalent CoYb6Al6 cuboctahedra, corners with four equivalent AlYb6Al4Co2 cuboctahedra, edges with six equivalent AlYb6Al2Co4 cuboctahedra, faces with three equivalent CoYb6Al6 cuboctahedra, and faces with eight AlYb6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.81 Å. In the second Al site, Al is bonded to six Yb, two equivalent Co, and four Al atoms to form distorted AlYb6Al4Co2 cuboctahedra that share corners with eight AlYb6Al2Co4 cuboctahedra, edges with two equivalent AlYb6Al4Co2 cuboctahedra, faces with four equivalent CoYb6Al6 cuboctahedra, and faces with ten AlYb6Al2Co4 cuboctahedra. There are one shorter (2.69 Å) and one longer (2.72 Å) Al–Al bond lengths.
DOI: 10.17188/1662747
title: Materials Data on HfScTl2 by Materials Project

description: ScHfTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHfTl2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.88 Å. Hf is bonded in a linear geometry to two equivalent Tl atoms. Both Hf–Tl bond lengths are 2.83 Å. Tl is bonded in a linear geometry to one Sc and one Hf atom.
DOI: 10.17188/1662748
title: Materials Data on MnSn3 by Materials Project

description: MnSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Sn atoms to form MnSn12 cuboctahedra that share corners with four equivalent MnSn12 cuboctahedra, corners with eight equivalent SnMn4Sn8 cuboctahedra, edges with eight equivalent MnSn12 cuboctahedra, edges with sixteen equivalent SnMn4Sn8 cuboctahedra, faces with four equivalent MnSn12 cuboctahedra, and faces with fourteen SnMn4Sn8 cuboctahedra. There are four shorter (3.20 Å) and eight longer (3.30 Å) Mn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Mn and eight Sn atoms to form distorted SnMn4Sn8 cuboctahedra that share corners with twelve equivalent SnMn4Sn8 cuboctahedra, edges with eight equivalent MnSn12 cuboctahedra, edges with sixteen SnMn4Sn8 cuboctahedra, faces with four equivalent MnSn12 cuboctahedra, and faces with fourteen SnMn4Sn8 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.30 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to four equivalent Mn and eight equivalent Sn atoms to form distorted SnMn4Sn8 cuboctahedra that share corners with four equivalent SnMn4Sn8 cuboctahedra, corners with eight equivalent MnSn12 cuboctahedra, edges with twenty-four SnMn4Sn8 cuboctahedra, faces with six equivalent MnSn12 cuboctahedra, and faces with twelve SnMn4Sn8 cuboctahedra.
DOI: 10.17188/1662749
title: Materials Data on Rb2MnI4 by Materials Project

description: Rb2MnI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Rb–I bond distances ranging from 3.69–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.77–4.36 Å. Mn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Mn–I bond distances ranging from 2.68–2.70 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mn2+ atom. In the second I1- site, I1- is bonded to four Rb1+ and one Mn2+ atom to form a mixture of distorted face, edge, and corner-sharing IRb4Mn square pyramids. In the third I1- site, I1- is bonded in a 3-coordinate geometry to four Rb1+ and one Mn2+ atom.
DOI: 10.17188/1662750
title: Materials Data on ZrSnH4NF7 by Materials Project

description: ZrSnF7NH4 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of four ammonium molecules and one ZrSnF7 framework. In the ZrSnF7 framework, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.08–2.32 Å. Sn2+ is bonded to five F1- atoms to form distorted edge-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.14–2.44 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zr4+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms.