cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289104
title: Materials Data on Bi3O5 by Materials Project

description: Bi3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Bi+3.33+ atoms.
DOI: 10.17188/1289105
title: Materials Data on TiOF by Materials Project

description: TiOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Ti–O bond distances ranging from 1.90–1.97 Å. There are two shorter (2.17 Å) and one longer (2.20 Å) Ti–F bond lengths. O2- is bonded in a 3-coordinate geometry to three equivalent Ti3+ atoms. F1- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ atoms.
DOI: 10.17188/1289106
title: Materials Data on BaCaI4 by Materials Project

description: BaCaI4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.55–3.63 Å. Ca2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.32–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1289107
title: Materials Data on Ca3(PO4)2 by Materials Project

description: Ca3(PO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.59 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 corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. 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 to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.
DOI: 10.17188/1289108
title: Materials Data on YIO by Materials Project

description: YOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one YOI sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Y–O bond lengths are 2.26 Å. All Y–I bond lengths are 3.40 Å. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Y3+ atoms.
DOI: 10.17188/1289109
title: Materials Data on Li3CuS2 by Materials Project

description: Li3CuS2 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.65 Å) Li–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.14 Å. S2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Cu1+ atom.
DOI: 10.17188/1289110
title: Materials Data on BaCa2I6 by Materials Project

description: BaCa2I6 is Molybdenite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent CaI6 pentagonal pyramids and edges with four equivalent CaI6 pentagonal pyramids. There are two shorter (3.43 Å) and four longer (3.49 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent BaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, edges with two equivalent BaI6 octahedra, and edges with two equivalent CaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–75°. There are a spread of Ca–I bond distances ranging from 3.17–3.41 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms.
DOI: 10.17188/1289111
title: Materials Data on Cu4OF6 by Materials Project

description: Cu4OF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.55 Å. O2- is bonded to four equivalent Cu2+ atoms to form OCu4 tetrahedra that share corners with eight equivalent FCu4 tetrahedra and edges with four equivalent FCu4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cu2+ atoms to form distorted FCu4 tetrahedra that share corners with two equivalent OCu4 tetrahedra, corners with eight equivalent FCu4 tetrahedra, an edgeedge with one OCu4 tetrahedra, and edges with two equivalent FCu4 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent Cu2+ atoms.
DOI: 10.17188/1289112
title: Materials Data on SrLiNb2O6F by Materials Project

description: LiSrNb2O6F crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 2.16 Å. Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent FSr4Nb2O8 octahedra. There are four shorter (2.73 Å) and four longer (2.74 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.74 Å. Nb5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There is one shorter (1.80 Å) and four longer (2.01 Å) Nb–O bond length. The Nb–F bond length is 2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.74 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+, two equivalent Nb5+, and two equivalent F1- atoms. Both O–F bond lengths are 2.73 Å. F1- is bonded to four equivalent Sr2+, two equivalent Nb5+, and eight O2- atoms to form distorted FSr4Nb2O8 octahedra that share corners with four equivalent FSr4Nb2O8 octahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with four equivalent FSr4Nb2O8 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289113
title: Materials Data on Li3BiS3 by Materials Project

description: Li3BiS3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with six equivalent LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–56°. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. Bi3+ is bonded to six equivalent S2- atoms to form BiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.77 Å) and three longer (2.92 Å) Bi–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289114
title: Materials Data on GdOF by Materials Project

description: GdOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Gd–O bond lengths. There are three shorter (2.49 Å) and one longer (2.51 Å) Gd–F bond lengths. O2- is bonded to four equivalent Gd3+ atoms to form distorted OGd4 tetrahedra that share corners with six equivalent OGd4 tetrahedra, corners with ten equivalent FGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra. F1- is bonded to four equivalent Gd3+ atoms to form distorted FGd4 tetrahedra that share corners with six equivalent FGd4 tetrahedra, corners with ten equivalent OGd4 tetrahedra, edges with three equivalent OGd4 tetrahedra, and edges with three equivalent FGd4 tetrahedra.
DOI: 10.17188/1289115
title: Materials Data on TbCeO4 by Materials Project

description: TbCeO4 is Fluorite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.37–2.39 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OTb2Ce2 tetrahedra.
DOI: 10.17188/1289116
title: Materials Data on Y3I7O by Materials Project

description: Y3OI7 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Y3OI7 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded to one O2- and five I1- atoms to form distorted edge-sharing YI5O octahedra. The Y–O bond length is 2.21 Å. There are a spread of Y–I bond distances ranging from 3.03–3.22 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Y3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Y3+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two equivalent Y3+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two equivalent Y3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1289117
title: Materials Data on Ba2CaI6 by Materials Project

description: Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are four shorter (3.17 Å) and two longer (3.20 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.
DOI: 10.17188/1289118
title: Materials Data on Li3CuS2 by Materials Project

description: Li3CuS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.86 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Cu–S bond lengths. S2- is bonded in a 9-coordinate geometry to seven Li1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1289119
title: Materials Data on Li3CuS2 by Materials Project

description: Li3CuS2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent LiS6 octahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are two shorter (2.46 Å) and two longer (2.64 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 trigonal pyramids, edges with six equivalent LiS6 octahedra, and faces with four equivalent LiS4 trigonal pyramids. There are four shorter (2.69 Å) and two longer (2.76 Å) Li–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.14 Å. S2- is bonded in a 8-coordinate geometry to seven Li1+ and one Cu1+ atom.
DOI: 10.17188/1289120
title: Materials Data on Rb2O by Materials Project

description: Rb2O crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb2O sheets oriented in the (0, 0, 1) direction. Rb1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.80 Å. O2- is bonded to six equivalent Rb1+ atoms to form distorted edge-sharing ORb6 octahedra.
DOI: 10.17188/1289121
title: Materials Data on Ta3O7F by Materials Project

description: Ta3O7F crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TaO6F pentagonal bipyramids, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- and one F1- atom to form TaO6F pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TaO6F pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO6F pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ta–O bond distances ranging from 1.95–2.09 Å. The Ta–F bond length is 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. F1- is bonded in a distorted linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1289122
title: Materials Data on Li3CuS2 by Materials Project

description: Li3CuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.59 Å. Cu1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second S2- site, S2- is bonded to six Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.
DOI: 10.17188/1289123
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with eight equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (1.93 Å) and four longer (2.39 Å) Li–F bond lengths. Ag1+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, edges with four equivalent AgF6 octahedra, and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.39 Å) and two longer (2.66 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. There are one shorter (1.93 Å) and two longer (2.39 Å) F–Li bond lengths.
DOI: 10.17188/1289124
title: Materials Data on Bi3O4F by Materials Project

description: Bi3O4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. The Bi–F bond length is 2.50 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 2.27–2.64 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. The Bi–F bond length is 2.50 Å. In the fourth 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 2.28–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are two shorter (2.12 Å) and one longer (2.21 Å) Bi–O bond lengths. The Bi–F bond length is 2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.21 Å. The Bi–F bond length is 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms.
DOI: 10.17188/1289126
title: Materials Data on Ho6ReO12 by Materials Project

description: Ho6ReO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.68 Å. Re6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Re6+ atom. In the second O2- site, O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra.