cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288528
title: Materials Data on Ba2Na2O3 by Materials Project

description: Na2Ba2O3 is Spinel-like structured and crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.51 Å. Ba2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Ba2+ atoms to form OBa3Na3 octahedra that share corners with six equivalent OBa2Na2 tetrahedra and edges with six equivalent OBa3Na3 octahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Ba2+ atoms to form distorted corner-sharing OBa2Na2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°.
DOI: 10.17188/1288529
title: Materials Data on Ca2HfO4 by Materials Project

description: Ca2HfO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.81 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Hf–O bond distances ranging from 2.09–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Hf4+ atom to form distorted corner-sharing OCa3Hf tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1288530
title: Materials Data on Ba2SrI6 by Materials Project

description: Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (3.48 Å) and two longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Ba–I bond lengths are 3.48 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight BaI6 octahedra and edges with two BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (3.31 Å) and two longer (3.33 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom.
DOI: 10.17188/1288531
title: Materials Data on NbPSe by Materials Project

description: NbPSe crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent P3- and four equivalent Se2- atoms. All Nb–P bond lengths are 2.61 Å. There are two shorter (2.72 Å) and two longer (2.77 Å) Nb–Se bond lengths. P3- is bonded in a 6-coordinate geometry to four equivalent Nb5+ and two equivalent P3- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) P–P bond lengths. Se2- is bonded to four equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing SeNb4 tetrahedra.
DOI: 10.17188/1288532
title: Materials Data on Ce2Sm2O7 by Materials Project

description: Sm2Ce2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.39 Å) and six longer (2.56 Å) Sm–O bond lengths. Ce4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ce–O bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing OCe2Sm2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1288533
title: Materials Data on Rb2ZrO3 by Materials Project

description: Rb2ZrO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–2.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.37 Å. Zr4+ is bonded to five O2- atoms to form edge-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.97–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1288534
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.44–3.84 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are four shorter (3.30 Å) and two longer (3.35 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms.
DOI: 10.17188/1288535
title: Materials Data on Ba2Sb2O7 by Materials Project

description: Ba2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight O2- atoms to form BaO8 hexagonal bipyramids that share corners with two equivalent BaO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent BaO8 hexagonal bipyramids, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ba–O bond distances ranging from 2.55–2.96 Å. In the second Ba2+ site, Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share edges with six BaO8 hexagonal bipyramids and edges with six SbO6 octahedra. There are four shorter (2.64 Å) and four longer (3.00 Å) Ba–O bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with six BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–43°. There are four shorter (2.03 Å) and two longer (2.10 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent BaO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with six BaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are two shorter (1.93 Å) and four longer (2.10 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb5+ atom.
DOI: 10.17188/1288536
title: Materials Data on Dy2SiO5 by Materials Project

description: Dy2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.67 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent SiO4 tetrahedra, edges with six equivalent DyO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.54 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO7 hexagonal pyramids and an edgeedge with one DyO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of corner and edge-sharing ODy4 tetrahedra.
DOI: 10.17188/1288537
title: Materials Data on Rb3TmO3 by Materials Project

description: Rb3TmO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with five equivalent TmO4 tetrahedra and an edgeedge with one RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.50 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.21 Å. Tm3+ is bonded to four O2- atoms to form TmO4 tetrahedra that share corners with five equivalent RbO4 tetrahedra and an edgeedge with one TmO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.08–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Tm3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Tm3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom.
DOI: 10.17188/1288538
title: Materials Data on Dy2Ge2O7 by Materials Project

description: Dy2Ge2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six equivalent GeO4 tetrahedra and edges with three equivalent DyO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.26–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent DyO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms.
DOI: 10.17188/1288539
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 crystallizes in the orthorhombic Pbcn 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 3.47–3.88 Å. Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.26–3.47 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted corner and edge-sharing IBa2Sr2 tetrahedra.
DOI: 10.17188/1288540
title: Materials Data on Ba2GeO4 by Materials Project

description: Ba2GeO4 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 to six O2- atoms to form BaO6 octahedra that share corners with four equivalent BaO6 pentagonal pyramids, corners with two equivalent GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, edges with two equivalent BaO6 pentagonal pyramids, and edges with two equivalent GeO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.66–2.77 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with four equivalent BaO6 octahedra, corners with four equivalent BaO6 pentagonal pyramids, corners with four equivalent GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–76°. There are a spread of Ba–O bond distances ranging from 2.64–2.80 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent BaO6 pentagonal pyramids, edges with two equivalent BaO6 octahedra, and an edgeedge with one BaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom.
DOI: 10.17188/1288541
title: Materials Data on Tm2Pb2O7 by Materials Project

description: Tm2Pb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.46 Å) Tm–O bond lengths. Pb4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Pb–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Pb4+ atoms to form a mixture of edge and corner-sharing OTm2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1288542
title: Materials Data on Ca2HfO4 by Materials Project

description: Ca2HfO4 crystallizes in the orthorhombic Pbam 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 2.36–2.86 Å. Hf4+ is bonded to six O2- atoms to form edge-sharing HfO6 octahedra. There are two shorter (2.07 Å) and four longer (2.14 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OCa4Hf trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1288543
title: Materials Data on Tb2TiO5 by Materials Project

description: Tb2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 hexagonal pyramids that share corners with two equivalent TbO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent TbO7 hexagonal pyramids, edges with three equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TbO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent TbO7 hexagonal pyramids, edges with two equivalent TbO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TbO7 hexagonal pyramid, corners with three equivalent TbO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent TbO7 hexagonal pyramids, and edges with two equivalent TbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form distorted OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with fourteen OTb3Ti tetrahedra and edges with four OTb4 tetrahedra. In the third O2- site, O2- is bonded to two Tb3+ and two equivalent Ti4+ atoms to form distorted OTb2Ti2 tetrahedra that share corners with six OTb3Ti tetrahedra and edges with five OTb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ti4+ atom to form OTb3Ti tetrahedra that share corners with nine OTb3Ti tetrahedra and edges with four OTb2Ti2 tetrahedra.
DOI: 10.17188/1288544
title: Materials Data on NbO2F by Materials Project

description: NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There is one shorter (1.84 Å) and two longer (1.93 Å) Nb–O bond length. There are two shorter (2.02 Å) and one longer (2.20 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Nb–O bond distances ranging from 1.99–2.02 Å. The Nb–F bond length is 2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms.
DOI: 10.17188/1288545
title: Materials Data on La2Se2O by Materials Project

description: La2Se2O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three equivalent O2- atoms. There are a spread of La–Se bond distances ranging from 3.16–3.31 Å. There are one shorter (2.42 Å) and two longer (2.45 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to five Se2- and one O2- atom to form a mixture of distorted edge and corner-sharing LaSe5O octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of La–Se bond distances ranging from 2.98–3.07 Å. The La–O bond length is 2.37 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five La3+ atoms. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1288546
title: Materials Data on SrCaI4 by Materials Project

description: SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–4.01 Å. Ca2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.
DOI: 10.17188/1288547
title: Materials Data on Ba3Y2F12 by Materials Project

description: Ba3Y2F12 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.70 Å. In the second Ba2+ site, Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with five equivalent BaF12 cuboctahedra, edges with four equivalent YF7 pentagonal bipyramids, and faces with two equivalent YF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.87–2.98 Å. Y3+ is bonded to seven F1- atoms to form distorted YF7 pentagonal bipyramids that share edges with four equivalent BaF12 cuboctahedra, an edgeedge with one YF7 pentagonal bipyramid, and faces with two equivalent BaF12 cuboctahedra. There are a spread of Y–F bond distances ranging from 2.22–2.29 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Ba2+ and two equivalent Y3+ atoms to form distorted edge-sharing FBa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Y3+ atom.