cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190978
title: Materials Data on BaLaCuBO5 by Materials Project

description: BaLaCuBO5 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.30 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.52 Å) and four longer (2.55 Å) La–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.51 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1190979
title: Materials Data on Ba3Sc(BO3)3 by Materials Project

description: Ba3Sc(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.76 Å) and three longer (3.05 Å) Ba–O bond lengths. 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 2.69–2.95 Å. In the third 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 2.75–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.76 Å) and three longer (2.98 Å) Ba–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.12 Å) and three longer (2.16 Å) Sc–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1190980
title: Materials Data on Na3Y(Si2O5)3 by Materials Project

description: Na3YSi6O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.56–2.79 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.30 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1190981
title: Materials Data on Al21Pd8 by Materials Project

description: Al21Pd8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Pd–Al bond distances ranging from 2.55–3.10 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pd atoms to form distorted corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 3-coordinate geometry to three Pd atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded to four Pd atoms to form a mixture of distorted corner and edge-sharing AlPd4 tetrahedra. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.
DOI: 10.17188/1190982
title: Materials Data on Si4P4Ru by Materials Project

description: RuSi4P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ru4+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are two shorter (2.36 Å) and one longer (2.38 Å) Ru–Si bond lengths. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Ru4+ and three P3+ atoms to form corner-sharing SiP3Ru tetrahedra. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P3+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.28 Å. In the third Si4- site, Si4- is bonded to one Ru4+ and three P3+ atoms to form corner-sharing SiP3Ru tetrahedra. There are two shorter (2.31 Å) and one longer (2.32 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Ru4+ and three P3+ atoms to form corner-sharing SiP3Ru tetrahedra. There are a spread of Si–P bond distances ranging from 2.28–2.33 Å. There are four inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P3+ site, P3+ is bonded in a tetrahedral geometry to four Si4- atoms. In the fourth P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.
DOI: 10.17188/1190983
title: Materials Data on KZrPdF7 by Materials Project

description: KZrPdF7 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.13 Å. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with four equivalent PdF6 octahedra and an edgeedge with one PdF6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Zr–F bond distances ranging from 2.03–2.17 Å. Pd2+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with four equivalent ZrF7 pentagonal bipyramids and an edgeedge with one ZrF7 pentagonal bipyramid. There are four shorter (2.20 Å) and two longer (2.23 Å) Pd–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Pd2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Pd2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Zr4+, and one Pd2+ atom.
DOI: 10.17188/1190984
title: Materials Data on K4SnO3 by Materials Project

description: K4SnO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.79 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share corners with three equivalent KO4 tetrahedra, edges with two equivalent KO5 square pyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with three equivalent KO5 square pyramids, corners with two equivalent KO4 tetrahedra, and edges with two equivalent KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.69–2.82 Å. In the fourth K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.89 Å. Sn2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Sn2+ atom. In the second O2- site, O2- is bonded to five K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 18–72°. In the third O2- site, O2- is bonded to five K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OK5Sn octahedra. The corner-sharing octahedra tilt angles range from 18–72°.
DOI: 10.17188/1190985
title: Materials Data on Na2Eu2Ti3O10 by Materials Project

description: Na2Eu2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.97 Å. Eu3+ is bonded to twelve O2- atoms to form distorted EuO12 cuboctahedra that share corners with eight equivalent EuO12 cuboctahedra, faces with five equivalent EuO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.53–2.90 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.26 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, two equivalent Eu3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Eu3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1190987
title: Materials Data on BaS by Materials Project

description: BaS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing BaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–S bond lengths are 3.23 Å. S2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1190988
title: Materials Data on Sr2CaIrO6 by Materials Project

description: Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, one Ca, and one Ir atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom.
DOI: 10.17188/1190989
title: Materials Data on Ca3HfSi2O9 by Materials Project

description: Ca3HfSi2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.00 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.73 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three SiO4 tetrahedra and an edgeedge with one HfO6 octahedra. There are a spread of Hf–O bond distances ranging from 2.00–2.19 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent HfO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Hf4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing OCa3Si tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Hf4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Hf4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Hf4+ atom to form distorted OCa3Hf tetrahedra that share corners with five OCa3Si tetrahedra and edges with two OCa3Hf tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+ and two equivalent Hf4+ atoms to form distorted OCa2Hf2 tetrahedra that share corners with four OCa3Si tetrahedra and edges with two OCa3Hf tetrahedra.
DOI: 10.17188/1190991
title: Materials Data on La3(GeRh)4 by Materials Project

description: La3Rh4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to eight Rh and six Ge atoms. There are a spread of La–Rh bond distances ranging from 3.20–3.44 Å. There are two shorter (3.22 Å) and four longer (3.29 Å) La–Ge bond lengths. In the second La site, La is bonded to four equivalent Rh and eight equivalent Ge atoms to form a mixture of edge and face-sharing LaGe8Rh4 cuboctahedra. All La–Rh bond lengths are 3.31 Å. All La–Ge bond lengths are 3.25 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six La and three Ge atoms. There are two shorter (2.50 Å) and one longer (2.51 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded to four equivalent La and four equivalent Ge atoms to form a mixture of distorted edge and face-sharing RhLa4Ge4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.51 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to six La, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Rh atoms.
DOI: 10.17188/1190992
title: Materials Data on Al3Pt5 by Materials Project

description: Al3Pt5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.90 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.81 Å. In the third Pt site, Pt is bonded in a 6-coordinate geometry to six Al atoms. There are four shorter (2.71 Å) and two longer (2.73 Å) Pt–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Pt atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Pt atoms.
DOI: 10.17188/1190993
title: Materials Data on NaBS2 by Materials Project

description: NaBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Na–S bond distances ranging from 2.95–3.51 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.83 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five equivalent Na1+ and one B3+ atom.
DOI: 10.17188/1190994
title: Materials Data on KBS2 by Materials Project

description: KBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded to seven S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS7 pentagonal bipyramids. There are a spread of K–S bond distances ranging from 3.27–3.56 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one B3+ atom.
DOI: 10.17188/1190995
title: Materials Data on RbBS2 by Materials Project

description: RbBS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Rb1+ is bonded to seven S2- atoms to form a mixture of corner, edge, and face-sharing RbS7 pentagonal bipyramids. There are a spread of Rb–S bond distances ranging from 3.40–3.65 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.78 Å) and two longer (1.84 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+ and two equivalent B3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one B3+ atom.