cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262503
title: Materials Data on KCuPO4 by Materials Project

description: KCuPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.91 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.20 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.02 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.37 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 trigonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Cu2+, and one P5+ atom.
DOI: 10.17188/1262504
title: Materials Data on Na3(FeS2)2 by Materials Project

description: Na3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with eight equivalent FeS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and faces with two equivalent NaS6 octahedra. There are a spread of Na–S bond distances ranging from 2.80–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.83–3.47 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four equivalent NaS6 octahedra, an edgeedge with one NaS6 octahedra, and edges with two equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Na1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1262506
title: Materials Data on Ca(LuS2)2 by Materials Project

description: Ca(LuS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight LuS6 octahedra, edges with five LuS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Ca–S bond distances ranging from 2.86–2.99 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six LuS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.67–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four LuS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–S bond distances ranging from 2.66–2.75 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Lu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form SCa2Lu3 square pyramids that share corners with two equivalent SCa3Lu2 square pyramids, corners with two equivalent SCa2Lu3 trigonal bipyramids, edges with five SCa2Lu3 square pyramids, and edges with three equivalent SCa2Lu3 trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Lu3+ atoms to form a mixture of edge and corner-sharing SCa3Lu2 square pyramids. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.
DOI: 10.17188/1262507
title: Materials Data on P3Pd7 by Materials Project

description: Pd7P3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Pd–P bond distances ranging from 2.31–2.55 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Pd–P bond distances ranging from 2.33–2.55 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to four P atoms. There are a spread of Pd–P bond distances ranging from 2.43–2.81 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Pd–P bond distances ranging from 2.45–2.69 Å. In the fifth Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent P atoms. All Pd–P bond lengths are 2.36 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent P atoms. All Pd–P bond lengths are 2.36 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Pd atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1262508
title: Materials Data on CdPH6NO5 by Materials Project

description: CdPH2O5NH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonium molecules and two CdPH2O5 sheets oriented in the (0, 0, 1) direction. In each CdPH2O5 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Cd–O bond distances ranging from 2.27–2.43 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two equivalent H1+ atoms.
DOI: 10.17188/1262509
title: Materials Data on Mg3Nb6O11 by Materials Project

description: Mg3Nb6O11 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent NbO5 square pyramids. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.02 Å) Mg–O bond lengths. Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six equivalent NbO5 square pyramids, corners with three equivalent MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.11–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Nb+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Mg2+ and three equivalent Nb+2.67+ atoms.
DOI: 10.17188/1262510
title: Materials Data on AuBr by Materials Project

description: AuBr crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of two AuBr ribbons oriented in the (1, 1, 0) direction. Au1+ is bonded in a linear geometry to two equivalent Br1- atoms. Both Au–Br bond lengths are 2.49 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Au1+ atoms.
DOI: 10.17188/1262511
title: Materials Data on As2Pb3O8 by Materials Project

description: Pb3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.65–2.78 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.76 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent PbO8 hexagonal bipyramids and an edgeedge with one PbO8 hexagonal bipyramid. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one As5+ atom.
DOI: 10.17188/1262512
title: Materials Data on Np(BH4)4 by Materials Project

description: Np(BH4)4 is Protactinium structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two Np(BH4)4 clusters. Np4+ is bonded to twelve H+0.50+ atoms to form NpH12 cuboctahedra that share faces with four equivalent BH4 tetrahedra. There are eight shorter (2.25 Å) and four longer (2.26 Å) Np–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one NpH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.26 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Np4+ and one B3- atom.
DOI: 10.6084/m9.figshare.13643363
title: A companion script for the manuscript titled "Green transformational leadership and employee green behaviour: A meta-analysis"

description: A companion script for Kura, K. M., Umrani W.A., Ahmed, U., Shamsudin, F. M, Ringim, K. J., Salleh, N.M., Mohiddin, F.,(2021). Green transformational leadership and employee green behaviour: A meta-analysis
DOI: 10.6084/m9.figshare.13643363.v7
title: A companion script for the manuscript titled "Green transformational leadership and employee green behaviour: A meta-analysis"

description: A companion script for Kura, K. M., Umrani W.A., Ahmed, U., Shamsudin, F. M, Ringim, K. J., Salleh, N.M., Mohiddin, F.,(2021). Green transformational leadership and employee green behaviour: A meta-analysis
DOI: 10.17188/1262513
title: Materials Data on AsSeI by Materials Project

description: AsSeI crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two AsSeI ribbons oriented in the (0, 1, 0) direction. As3+ is bonded to three equivalent Se2- and two equivalent I1- atoms to form distorted edge-sharing AsSe3I2 square pyramids. There are a spread of As–Se bond distances ranging from 2.46–2.83 Å. There are one shorter (2.85 Å) and one longer (3.21 Å) As–I bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent As3+ atoms. I1- is bonded in a 2-coordinate geometry to two equivalent As3+ atoms.
DOI: 10.6084/m9.figshare.13643363.v6
title: A companion script for the manuscript titled "Green transformational leadership and employee green behaviour: A meta-analysis"

description: A companion script for Kura, K. M., Umrani W.A., Ahmed, U., Shamsudin, F. M, Ringim, K. J., Salleh, N.M., Mohiddin, F.,(2021). Green transformational leadership and employee green behaviour: A meta-analysis
DOI: 10.17188/1262514
title: Materials Data on CsB(CF4)2 by Materials Project

description: CsB(CF4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.07–3.43 Å. B3+ is bonded in a water-like geometry to two equivalent F1- atoms. Both B–F bond lengths are 1.42 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) C–F bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) C–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one C2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Cs1+ and one C2+ atom.
DOI: 10.17188/1262515
title: Materials Data on NaLi3(H2N)4 by Materials Project

description: Li3Na(NH2)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent H1+ atoms. All Na–N bond lengths are 2.53 Å. All Na–H bond lengths are 2.55 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.07 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four equivalent N3- and two equivalent H1+ atoms. There are two shorter (2.10 Å) and two longer (2.22 Å) Li–N bond lengths. Both Li–H bond lengths are 2.24 Å. N3- is bonded in a distorted water-like geometry to one Na1+, three Li1+, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom.
DOI: 10.17188/1262517
title: Materials Data on Ba2ReO5 by Materials Project

description: Ba2ReO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Re6+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Re–O bond distances ranging from 1.88–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Re6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom.
DOI: 10.17188/1262518
title: Materials Data on Li6CoCl8 by Materials Project

description: Li6CoCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.57 Å) and four longer (2.58 Å) Li–Cl bond lengths. Co2+ is bonded to six equivalent Cl1- atoms to form CoCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Co–Cl bond lengths are 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Co2+ atom to form ClLi4Co square pyramids that share corners with nine equivalent ClLi4Co square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Co square pyramids.
DOI: 10.17188/1262519
title: Materials Data on Ba3V4O13 by Materials Project

description: Ba3V4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.96 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.82 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom.
DOI: 10.17188/1262523
title: Materials Data on K2PuCl6 by Materials Project

description: K2PuCl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.50–3.93 Å. Pu4+ is bonded in an octahedral geometry to six Cl1- atoms. All Pu–Cl bond lengths are 2.59 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pu4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Pu4+ atom.
DOI: 10.17188/1262524
title: Materials Data on Pr(CoP)2 by Materials Project

description: PrCo2P2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.10 Å. Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.23 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1262525
title: Materials Data on BaZr2F10 by Materials Project

description: BaZr2F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.71–3.01 Å. Zr4+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.20 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Zr4+ atom.