cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267730
title: Materials Data on BaBi6(PO5)4 by Materials Project

description: BaBi6(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.10 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.93 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OBaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to one Ba2+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBaBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1267731
title: Materials Data on Te(CF4)2 by Materials Project

description: (CF3)2TeF2 is Ammonia-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve fluoro tellurohypofluorite molecules and twenty-four fluoroform molecules.
DOI: 10.17188/1267732
title: Materials Data on SiO2 by Materials Project

description: SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267733
title: Materials Data on CaMg2(SO4)3 by Materials Project

description: CaMg2(SO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.43 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.04 Å) and three longer (2.17 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom.
DOI: 10.17188/1267734
title: Materials Data on NiRhF6 (SG:148) 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: 10.17188/1267735
title: Materials Data on SnHg2(SBr)2 by Materials Project

description: Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Hg–S bond lengths. The Hg–Br bond length is 3.38 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to three S2- and one Br1- atom. There are a spread of Hg–S bond distances ranging from 2.38–3.25 Å. The Hg–Br bond length is 3.43 Å. Sn2+ is bonded to one S2- and three Br1- atoms to form distorted edge-sharing SnSBr3 trigonal pyramids. The Sn–S bond length is 2.91 Å. There are a spread of Sn–Br bond distances ranging from 2.68–3.03 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Sn2+ atoms.
DOI: 10.17188/1267736
title: Materials Data on Sm3CuSiS7 by Materials Project

description: Sm3CuSiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.82–3.12 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.25 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Sm3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Sm3+ and one Si4+ atom.
DOI: 10.17188/1267737
title: Materials Data on Ti6O by Materials Project

description: Ti6O is Magnesium structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of two Ti6O clusters. Ti is bonded in a single-bond geometry to one O atom. The Ti–O bond length is 2.10 Å. O is bonded in an octahedral geometry to six equivalent Ti atoms.
DOI: 10.17188/1267738
title: Materials Data on ZrVSi by Materials Project

description: SiVZr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing ZrSi5 trigonal bipyramids. There are four shorter (2.74 Å) and one longer (2.87 Å) Zr–Si bond lengths. V2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All V–Si bond lengths are 2.56 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent V2+ atoms.
DOI: 10.17188/1267739
title: Materials Data on CdAg2GeS4 by Materials Project

description: Ag2CdGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent CdS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.60 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.61 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.27 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra. In the third S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Ge4+ atom to form corner-sharing SCdAg2Ge tetrahedra.
DOI: 10.17188/1267741
title: Materials Data on LiRe(OF2)2 by Materials Project

description: LiRe(OF2)2 crystallizes in the tetragonal P-42_1m space group. The structure is two-dimensional and consists of one LiRe(OF2)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent ReO2F4 octahedra, and an edgeedge with one ReO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. Re7+ is bonded to two equivalent O2- and four F1- atoms to form distorted ReO2F4 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. Both Re–O bond lengths are 1.71 Å. There is two shorter (1.90 Å) and two longer (2.05 Å) Re–F bond length. O2- is bonded in a single-bond geometry to one Re7+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Re7+ atom.
DOI: 10.17188/1267742
title: Materials Data on CuSeO4 by Materials Project

description: CuSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are two shorter (1.95 Å) and four longer (2.19 Å) Cu–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.
DOI: 10.17188/1267743
title: Materials Data on CSNO3 by Materials Project

description: CNSO3 is beta Polonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CNSO3 clusters. C3+ is bonded in a distorted bent 120 degrees geometry to one N5+ and one O2- atom. The C–N bond length is 1.29 Å. The C–O bond length is 1.31 Å. N5+ is bonded in a water-like geometry to one C3+ and one S2- atom. The N–S bond length is 1.65 Å. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.42–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1267745
title: Materials Data on LuP5O14 by Materials Project

description: LuP5O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.29–2.33 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.24–2.38 Å. There are five inequivalent P5+ sites. In the first 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. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.47 Å) and three longer (1.58 Å) P–O bond length. 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 1.48–1.64 Å. In the fourth 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 1.48–1.66 Å. In the fifth 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 1.48–1.66 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Lu3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1267746
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1267747
title: Materials Data on BaPb2BrF5 by Materials Project

description: BaPb2BrF5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. There are eight shorter (2.83 Å) and four longer (3.05 Å) Ba–F bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent Br1- and four equivalent F1- atoms. All Pb–Br bond lengths are 3.50 Å. All Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent Br1- and five F1- atoms. All Pb–Br bond lengths are 3.74 Å. There are one shorter (2.33 Å) and four longer (2.43 Å) Pb–F bond lengths. Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pb2+ atom. In the second F1- site, F1- is bonded to two equivalent Ba2+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FBa2Pb2 tetrahedra.
DOI: 10.17188/1267748
title: Materials Data on KZrCuF7 by Materials Project

description: KZrCuF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.29 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are a spread of Cu–F bond distances ranging from 1.88–2.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+, one Zr4+, and one Cu2+ atom to form distorted edge-sharing FK2ZrCu tetrahedra. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Zr4+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+, one Zr4+, and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1267749
title: Materials Data on KSnAsS5 by Materials Project

description: KSnAsS5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.75 Å. Sn4+ is bonded to six S2- atoms to form edge-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.72 Å. As5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.25 Å) and one longer (2.34 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sn4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded to two equivalent K1+, one Sn4+, and one As5+ atom to form a mixture of distorted edge and corner-sharing SK2SnAs trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one As5+ and one S2- atom.
DOI: 10.17188/1267750
title: Materials Data on DyCuS2 by Materials Project

description: DyCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent DyS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Dy–S bond distances ranging from 2.66–2.82 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent DyS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent DyS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Cu–S bond distances ranging from 2.30–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SDy3Cu3 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cu1+ atom.
DOI: 10.17188/1267751
title: Materials Data on NaHf2VF11 by Materials Project

description: NaHf2VF11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent HfF7 pentagonal bipyramids, edges with two equivalent VF6 octahedra, and edges with four equivalent HfF7 pentagonal bipyramids. There are a spread of Na–F bond distances ranging from 2.25–2.76 Å. Hf4+ is bonded to seven F1- atoms to form HfF7 pentagonal bipyramids that share a cornercorner with one NaF8 hexagonal bipyramid, corners with three equivalent VF6 octahedra, a cornercorner with one HfF7 pentagonal bipyramid, edges with two equivalent NaF8 hexagonal bipyramids, and an edgeedge with one HfF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of Hf–F bond distances ranging from 1.96–2.15 Å. V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent HfF7 pentagonal bipyramids and edges with two equivalent NaF8 hexagonal bipyramids. There are two shorter (2.12 Å) and four longer (2.13 Å) V–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Hf4+, and one V2+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Hf4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Hf4+ and one V2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Hf4+ atom.