cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285057
title: Materials Data on NaB(H4O3)2 by Materials Project

description: NaB(HO)6H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules and one NaB(HO)6 ribbon oriented in the (1, 0, 0) direction. In the NaB(HO)6 ribbon, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.58 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are six 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom.
DOI: 10.17188/1285058
title: Materials Data on ZnH12C2S2(N3O4)2 by Materials Project

description: Zn(SO4)2(CN3H6)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight guanidinium molecules and one Zn(SO4)2 framework. In the Zn(SO4)2 framework, Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. All Zn–O bond lengths are 1.96 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom.
DOI: 10.17188/1285059
title: Materials Data on CaZnSiH2O5 by Materials Project

description: CaZnSiH2O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.71 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, two equivalent Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom.
DOI: 10.17188/1285060
title: Materials Data on V4NiS8 by Materials Project

description: NiV4S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent NiS6 octahedra and edges with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.29–2.47 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent NiS6 octahedra and edges with six VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–S bond distances ranging from 2.29–2.47 Å. In the third V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent NiS6 octahedra, edges with six VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of V–S bond distances ranging from 2.31–2.43 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent NiS6 octahedra, edges with six VS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–S bond distances ranging from 2.31–2.44 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve VS6 octahedra and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–S bond distances ranging from 2.36–2.39 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three V+3.50+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SV3Ni trigonal pyramids. In the second S2- site, S2- is bonded to three V+3.50+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing SV3Ni trigonal pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.50+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Ni2+ atom.
DOI: 10.17188/1285061
title: Materials Data on LaAlO3 by Materials Project

description: LaAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.05 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with two equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–O bond distances ranging from 1.78–1.90 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and edges with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form distorted corner-sharing OLa3Al tetrahedra.
DOI: 10.17188/1285062
title: Materials Data on K3CaP2HO8 by Materials Project

description: K3CaP2HO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to two equivalent H1+ and ten O2- atoms to form distorted KH2O10 cuboctahedra that share corners with two equivalent PO4 tetrahedra, edges with four equivalent PO4 tetrahedra, faces with two equivalent KH2O10 cuboctahedra, and faces with two equivalent CaO6 octahedra. Both K–H bond lengths are 2.91 Å. There are a spread of K–O bond distances ranging from 2.92–3.15 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.04 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KH2O10 cuboctahedra. There are four shorter (2.35 Å) and two longer (2.38 Å) Ca–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KH2O10 cuboctahedra, corners with three equivalent CaO6 octahedra, and edges with two equivalent KH2O10 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–35°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. H1+ is bonded in a linear geometry to two equivalent K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ca2+, and one P5+ atom.
DOI: 10.17188/1285063
title: Materials Data on KH(CN2)3 by Materials Project

description: KH(CN2)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KH(CN2)3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 7-coordinate geometry to seven N+2.33- atoms. There are a spread of K–N bond distances ranging from 2.79–3.25 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.33- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N+2.33- atoms. There is one shorter (1.20 Å) and one longer (1.27 Å) C–N bond length. There are six inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C4+ atoms. In the third N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+2.33- site, N+2.33- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+2.33- site, N+2.33- is bonded in a 1-coordinate geometry to three equivalent K1+ and one C4+ atom. In the sixth N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N+2.33- atom.
DOI: 10.17188/1285064
title: Materials Data on Sc(CuSi)2 by Materials Project

description: Sc(CuSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Sc–Si bond lengths are 2.93 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.28 Å.
DOI: 10.17188/1285065
title: Materials Data on CaBi2(CO)2 by Materials Project

description: CaC2(BiO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two BiO sheets oriented in the (0, 0, 1) direction and two CaC2 sheets oriented in the (0, 0, 1) direction. In each BiO sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.33 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In each CaC2 sheet, Ca2+ is bonded to eight equivalent C2- atoms to form a mixture of edge and face-sharing CaC8 hexagonal bipyramids. All Ca–C bond lengths are 2.74 Å. C2- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one C2- atom. The C–C bond length is 1.29 Å.
DOI: 10.17188/1285066
title: Materials Data on TlCuHSeO5 by Materials Project

description: CuTlHSeO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent TlO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. Tl1+ is bonded to seven O2- atoms to form distorted TlO7 pentagonal bipyramids that share corners with four equivalent TlO7 pentagonal bipyramids, corners with six equivalent SeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent TlO7 pentagonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.75–3.28 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with six equivalent TlO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Se–O bond distances ranging from 1.66–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.
DOI: 10.17188/1285067
title: Materials Data on TiH12C2(NF)6 by Materials Project

description: TiF6(CN3H6)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four guanidinium molecules and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.89 Å) and five longer (1.90 Å) Ti–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1285068
title: Materials Data on K2H2RuO5 by Materials Project

description: K2RuH2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.91 Å. Ru6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Ru–O bond distances ranging from 1.77–2.08 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ru6+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ru6+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Ru6+ atom.
DOI: 10.17188/1285069
title: Materials Data on LaHBr2 by Materials Project

description: LaHBr2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two LaHBr2 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Br1- atoms. All La–H bond lengths are 2.39 Å. All La–Br bond lengths are 3.08 Å. H1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms.
DOI: 10.17188/1285070
title: Materials Data on BaSn2(HO2)2 by Materials Project

description: BaSn2(HO2)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one BaSn2(HO2)2 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.79 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.07–2.17 Å. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two Sn2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Sn2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one H1+ atom.
DOI: 10.17188/1285071
title: Materials Data on Li3TeHO4 by Materials Project

description: Li3HTeO4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Li3HTeO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted OLi3Te trigonal pyramids that share corners with three equivalent OLi3H tetrahedra, corners with four equivalent OLi3Te trigonal pyramids, and edges with two equivalent OLi3Te trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+ and one Te4+ atom to form distorted OLi3Te trigonal pyramids that share corners with three equivalent OLi3H tetrahedra, corners with four OLi3Te trigonal pyramids, and edges with two OLi3Te trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one H1+ atom to form distorted corner-sharing OLi3H tetrahedra.
DOI: 10.17188/1285072
title: Materials Data on CuHClO by Materials Project

description: Cu(OH)Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and one CuO sheet oriented in the (0, 0, 1) direction. In the CuO sheet, Cu2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There are a spread of Cu–O bond distances ranging from 1.78–1.94 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Cu2+ atoms.
DOI: 10.17188/1285073
title: Materials Data on BeH4NF3 by Materials Project

description: BeF3NH4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of four ammonium molecules and two BeF3 ribbons oriented in the (0, 1, 0) direction. In each BeF3 ribbon, there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.49–1.61 Å. In the second Be2+ site, Be2+ is bonded to four F1- atoms to form corner-sharing BeF4 tetrahedra. There are a spread of Be–F bond distances ranging from 1.49–1.61 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Be2+ atoms.