cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744583
title: Materials Data on MoPt3 by Materials Project

description: Pt3Mo1 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mo6+ is bonded in a distorted q6 geometry to ten Pt2- atoms. There are a spread of Mo–Pt bond distances ranging from 2.74–2.83 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to four equivalent Mo6+ and eight Pt2- atoms to form a mixture of edge, corner, and face-sharing PtMo4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–2.86 Å. In the second Pt2- site, Pt2- is bonded to four equivalent Mo6+ and eight Pt2- atoms to form a mixture of edge, corner, and face-sharing PtMo4Pt8 cuboctahedra. There are two shorter (2.79 Å) and four longer (2.83 Å) Pt–Pt bond lengths. In the third Pt2- site, Pt2- is bonded to two equivalent Mo6+ and ten Pt2- atoms to form a mixture of edge, corner, and face-sharing PtMo2Pt10 cuboctahedra. Both Pt–Pt bond lengths are 2.79 Å.
DOI: 10.17188/1744584
title: Materials Data on LiVP4(H2O3)6 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: 10.17188/1744585
title: Materials Data on Sr2LaMn2O7 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: 10.17188/1744586
title: Materials Data on V2Pb3O8 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: 10.17188/1744588
title: Materials Data on Tm2MgS4 by Materials Project

description: MgTm2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.50 Å. Tm3+ is bonded to six equivalent S2- atoms to form TmS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent TmS6 octahedra. All Tm–S bond lengths are 2.71 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tm3+ atoms.
DOI: 10.17188/1744589
title: Materials Data on Ho2ZnAg by Materials Project

description: Ho2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Ho–Ag bond lengths are 3.11 Å. All Ho–Zn bond lengths are 3.11 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1744590
title: Materials Data on Li3Ti3VO8 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: 10.17188/1744591
title: Materials Data on SmInNi by Materials Project

description: SmNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.99 Å) and one longer (3.11 Å) Sm–Ni bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Sm–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Ni–In bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Ni–In bond lengths are 2.87 Å. In is bonded in a 10-coordinate geometry to six equivalent Sm and four Ni atoms.
DOI: 10.17188/1744592
title: Materials Data on K2NbO3F5 by Materials Project

description: K2NbO3F5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to four O and five F atoms. There are a spread of K–O bond distances ranging from 2.91–3.04 Å. There are a spread of K–F bond distances ranging from 2.60–2.94 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.89–3.11 Å. In the third K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.79–3.18 Å. Nb is bonded in a pentagonal bipyramidal geometry to two O and five F atoms. Both Nb–O bond lengths are 1.97 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent K and one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom. In the second F site, F is bonded in a distorted single-bond geometry to three K and one Nb atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Nb atom. In the fifth F site, F is bonded in a 4-coordinate geometry to three K and one Nb atom.
DOI: 10.17188/1744593
title: Materials Data on ErTl2P2Se7 by Materials Project

description: ErTl2P2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.90–3.13 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.26–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.35–3.74 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.25 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to three Tl1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, two equivalent Tl1+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Er3+, two Tl1+, and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Er3+, three Tl1+, and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Er3+, one Tl1+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one Er3+, three equivalent Tl1+, and one P+4.50+ atom.
DOI: 10.17188/1744595
title: Materials Data on SrV2(H4O5)2 by Materials Project

description: SrV2(H4O5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.90 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.04 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.00 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Sr2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms.
DOI: 10.17188/1744596
title: Materials Data on Te4Mo3W(SeS)2 by Materials Project

description: (MoTe2)2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WS2 sheet, W2+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1744597
title: Materials Data on LiMnV(P2O7)2 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: 10.17188/1744598
title: Materials Data on CoP4F12 by Materials Project

description: CoP4F12 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CoP4F12 clusters. Co2+ is bonded in a tetrahedral geometry to four P+2.50+ atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) Co–P bond lengths. There are two inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a 3-coordinate geometry to one Co2+ and three F1- atoms. All P–F bond lengths are 1.58 Å. In the second P+2.50+ site, P+2.50+ is bonded in a 3-coordinate geometry to one Co2+ and three F1- atoms. There is two shorter (1.58 Å) and one longer (1.59 Å) P–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P+2.50+ atom.
DOI: 10.17188/1744599
title: Materials Data on Nb2MoOs by Materials Project

description: Nb2MoOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Os atoms. All Nb–Mo bond lengths are 2.78 Å. All Nb–Os bond lengths are 2.78 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Nb atoms. Os is bonded in a body-centered cubic geometry to eight equivalent Nb atoms.
DOI: 10.17188/1744600
title: Materials Data on Mn4Cr(Co2Sn)5 by Materials Project

description: CrMn4(Co2Sn)5 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Sn atoms. There are six shorter (2.59 Å) and two longer (2.60 Å) Cr–Co bond lengths. All Cr–Sn bond lengths are 2.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Sn atoms. There are seven shorter (2.59 Å) and one longer (2.60 Å) Mn–Co bond lengths. All Mn–Sn bond lengths are 2.99 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. In the second Co site, Co is bonded in a body-centered cubic geometry to one Cr, three equivalent Mn, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fourth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the fifth Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Sn bond lengths are 2.59 Å. In the sixth Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.60 Å) Co–Sn bond lengths. In the seventh Co site, Co is bonded in a body-centered cubic geometry to three equivalent Cr, one Mn, and four equivalent Sn atoms. All Co–Cr bond lengths are 2.59 Å. The Co–Mn bond length is 2.60 Å. All Co–Sn bond lengths are 2.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to three equivalent Cr, three equivalent Mn, and eight Co atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms.
DOI: 10.17188/1744601
title: Materials Data on LiNi2(PO3)5 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: 10.17188/1744602
title: Materials Data on C3N4 by Materials Project

description: C3N4 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of three hydrogen cyanide molecules and one N2 ribbon oriented in the (0, 1, 0) direction. In the N2 ribbon, N3- is bonded in a distorted linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 2.13 Å.
DOI: 10.17188/1744604
title: Materials Data on YbFeC6(N3O2)2 by Materials Project

description: YbFe(CN)6(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules and one YbFe(CN)6 framework. In the YbFe(CN)6 framework, Yb2+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.41 Å) and two longer (2.49 Å) Yb–N bond lengths. Fe2+ is bonded in an octahedral geometry to six C+3.67+ atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–C bond length. There are two inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.67+ site, C+3.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Yb2+ and one C+3.67+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Yb2+ and one C+3.67+ atom.
DOI: 10.17188/1744606
title: Materials Data on Sc5RuCl9 by Materials Project

description: Sc5RuCl9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of distorted edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Sc–Ru bond length is 2.57 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.98 Å. In the second Sc site, Sc is bonded to six Cl atoms to form a mixture of edge and corner-sharing ScCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sc–Cl bond distances ranging from 2.41–2.66 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to three equivalent Ru and three Cl atoms. There are two shorter (2.70 Å) and one longer (2.72 Å) Sc–Ru bond lengths. There are a spread of Sc–Cl bond distances ranging from 2.60–2.65 Å. In the fourth Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedral tilt angles are 5°. The Sc–Ru bond length is 2.62 Å. There are a spread of Sc–Cl bond distances ranging from 2.60–2.71 Å. In the fifth Sc site, Sc is bonded to one Ru and five Cl atoms to form a mixture of distorted edge and corner-sharing ScRuCl5 octahedra. The corner-sharing octahedral tilt angles are 4°. The Sc–Ru bond length is 2.56 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.97 Å. Ru is bonded in a 6-coordinate geometry to six Sc atoms. There are nine inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Sc atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fifth Cl site, Cl is bonded in a T-shaped geometry to three Sc atoms. In the sixth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the seventh Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the eighth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the ninth Cl site, Cl is bonded in a water-like geometry to two equivalent Sc atoms.
DOI: 10.17188/1744607
title: Materials Data on MgBi by Materials Project

description: MgBi is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.10–3.36 Å. Bi is bonded in a 7-coordinate geometry to seven equivalent Mg atoms.
DOI: 10.17188/1744608
title: Materials Data on Tb5Sn3 by Materials Project

description: Tb5Sn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Tb–Sn bond lengths are 3.23 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.10–3.58 Å. Sn is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1744609
title: Materials Data on ZrF4 by Materials Project

description: ZrF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.11–2.23 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.18 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms.