cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270319
title: Materials Data on Rb2Te(H6O5)2 by Materials Project

description: Rb2H10TeO9H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one Rb2H10TeO9 ribbon oriented in the (0, 1, 0) direction. In the Rb2H10TeO9 ribbon, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The Rb–H bond length is 3.04 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.21 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.84 Å) and one longer (2.89 Å) Rb–O bond lengths. There are ten 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. In the third 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 fourth 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 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 1.00 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Te6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Te6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom.
DOI: 10.17188/1270320
title: Materials Data on P3RuO9 by Materials Project

description: RuP3O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru3+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.04 Å) and two longer (2.07 Å) Ru–O bond lengths. 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 two equivalent RuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent RuO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.50 Å) and two longer (1.59 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1270321
title: Materials Data on Ga(MoSe2)4 by Materials Project

description: Ga(MoSe2)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent MoSe6 pentagonal pyramids. There are three shorter (2.48 Å) and three longer (2.76 Å) Mo–Se bond lengths. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent MoSe6 pentagonal pyramids. All Ga–Se bond lengths are 2.45 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SeGaMo3 tetrahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.
DOI: 10.17188/1270322
title: Materials Data on P2Pb(XeF6)3 by Materials Project

description: PbP(XeF4)3PF6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four PF6 clusters and one PbP(XeF4)3 sheet oriented in the (0, 0, 1) direction. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There is four shorter (1.63 Å) and two longer (1.67 Å) P–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the PbP(XeF4)3 sheet, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Pb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.66 Å. P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.61–1.72 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. The F–Xe bond length is 2.08 Å. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the seventh F site, F is bonded in a single-bond geometry to one P atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the ninth F site, F is bonded in a distorted single-bond geometry to one Pb and one P atom.
DOI: 10.17188/1270323
title: Materials Data on In2Si(AgS3)2 by Materials Project

description: Ag2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom.
DOI: 10.17188/1270324
title: Materials Data on Nb4Te9I4O by Materials Project

description: Nb4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Nb4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.83–2.93 Å. The Nb–O bond length is 2.18 Å. The Nb–I bond length is 2.85 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a distorted single-bond geometry to five Te+1.33-, one O2-, and one I1- atom. There are a spread of Nb–Te bond distances ranging from 2.80–3.19 Å. The Nb–O bond length is 2.00 Å. The Nb–I bond length is 2.83 Å. There are five inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–Te bond length is 2.74 Å. The Te–I bond length is 3.56 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 12-coordinate geometry to two Nb+4.50+, one Te+1.33-, and one I1- atom. The Te–I bond length is 3.59 Å. In the third Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.59 Å. In the fourth Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to four Nb+4.50+ and one O2- atom. The Te–O bond length is 2.87 Å. In the fifth Te+1.33- site, Te+1.33- is bonded in a 3-coordinate geometry to two Nb+4.50+ and one I1- atom. The Te–I bond length is 3.56 Å. O2- is bonded in a 4-coordinate geometry to four Nb+4.50+ and one Te+1.33- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Nb+4.50+ and two Te+1.33- atoms.
DOI: 10.17188/1270325
title: Materials Data on Y2Zr2O7 by Materials Project

description: Y2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.53 Å) Y–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1270326
title: Materials Data on H2CO2 by Materials Project

description: CH2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two CH2O2 ribbons oriented in the (-1, 1, 0) direction. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom.
DOI: 10.17188/1270327
title: Materials Data on K3CuP2S7 by Materials Project

description: K3CuP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.17–3.72 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.53 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.61 Å. Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.16 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.18 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Cu1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two K1+ and two P5+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P5+ atom. In the sixth S2- site, S2- is bonded to four K1+ and one P5+ atom to form distorted corner-sharing SK4P trigonal bipyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Cu1+, and one P5+ atom.
DOI: 10.17188/1270328
title: Materials Data on NaCrF6 by Materials Project

description: NaCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Na–F bond lengths are 2.33 Å. Cr5+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Cr–F bond lengths are 1.81 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Cr5+ atom.
DOI: 10.17188/1270329
title: Materials Data on Ho4Mo4O11 (SG:55) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1270330
title: Materials Data on Sm4I6O by Materials Project

description: Sm4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Sm2+ sites. In the first Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Sm–O bond length is 2.26 Å. There are a spread of Sm–I bond distances ranging from 3.24–3.55 Å. In the second Sm2+ site, Sm2+ is bonded in a distorted single-bond geometry to one O2- and nine I1- atoms. The Sm–O bond length is 2.41 Å. There are a spread of Sm–I bond distances ranging from 3.44–3.97 Å. O2- is bonded in a trigonal pyramidal geometry to four Sm2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Sm2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Sm2+ atoms.
DOI: 10.17188/1270331
title: Materials Data on CsSiBiS4 by Materials Project

description: CsSiBiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.86 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.18 Å. Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.55 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Si4+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1270332
title: Materials Data on Na6Mg(SO4)4 by Materials Project

description: Na6Mg(SO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.05 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with six SO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Mg–O bond distances ranging from 2.09–2.12 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–61°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent NaO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom.
DOI: 10.17188/1270333
title: Materials Data on Ba9Sc2(SiO4)6 by Materials Project

description: Ba9Sc2Si6O24 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three 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 2.60–3.20 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.14 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent SiO4 tetrahedra and faces with two equivalent ScO6 octahedra. There are six shorter (2.92 Å) and six longer (3.26 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and a faceface with one BaO12 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.16 Å) Sc–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1270334
title: Materials Data on BaB2F8 by Materials Project

description: BaB2F8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.94 Å. B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Ba2+ and one B3+ atom.