cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190654
title: Materials Data on Mg3(PO4)2 by Materials Project

description: Mg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one P5+ atom.
DOI: 10.17188/1190655
title: Materials Data on CaSn(BO3)2 by Materials Project

description: CaSn(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ca–O bond lengths are 2.40 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom.
DOI: 10.17188/1190656
title: Materials Data on LiAlSiO4 by Materials Project

description: LiAlSiO4 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.02 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 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 corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1190658
title: Materials Data on NaCaPO4 by Materials Project

description: NaCaPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.08 Å. In the second 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 2.32–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.01 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, two Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, two Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, two Ca2+, and one P5+ atom.
DOI: 10.17188/1190659
title: Materials Data on Ba2Re6S11 by Materials Project

description: Ba2Re6S11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.58 Å. Re3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.39–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and three equivalent Re3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Re3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Re3+ atoms.
DOI: 10.17188/1190660
title: Materials Data on Rb7NaGe8 by Materials Project

description: Rb7NaGe8 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rb–Ge bond distances ranging from 3.57–3.83 Å. In the second Rb site, Rb is bonded in a distorted octahedral geometry to six equivalent Ge atoms. All Rb–Ge bond lengths are 4.13 Å. Na is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Na–Ge bond lengths are 3.02 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Rb and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to five Rb, one Na, and three Ge atoms. Both Ge–Ge bond lengths are 2.66 Å.
DOI: 10.17188/1190661
title: Materials Data on CsO2 by Materials Project

description: CsO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a distorted q4 geometry to ten equivalent O atoms. There are two shorter (3.01 Å) and eight longer (3.23 Å) Cs–O bond lengths. O is bonded to five equivalent Cs and one O atom to form a mixture of distorted edge, corner, and face-sharing OCs5O octahedra. The corner-sharing octahedra tilt angles range from 0–78°. The O–O bond length is 1.35 Å.
DOI: 10.17188/1190662
title: Materials Data on Tl6TeO12 by Materials Project

description: Tl6TeO12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.16–2.64 Å. Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Tl3+ and one Te6+ atom. In the second O2- site, O2- is bonded to four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OTl4 tetrahedra.
DOI: 10.17188/1190663
title: Materials Data on K4GeO4 by Materials Project

description: K4GeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.19 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two equivalent KO4 tetrahedra, corners with three equivalent GeO4 tetrahedra, an edgeedge with one GeO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.64–2.86 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.62–2.66 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent KO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and an edgeedge with one KO5 trigonal bipyramid. There is two shorter (1.80 Å) and two longer (1.81 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Ge4+ atom to form distorted edge-sharing OK5Ge octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom.
DOI: 10.17188/1190664
title: Materials Data on Pr2Be2GeO7 by Materials Project

description: Be2Pr2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.74 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.68 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Pr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Pr3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Pr3+ atoms.
DOI: 10.17188/1190665
title: Materials Data on Sm2Be2GeO7 by Materials Project

description: Be2Sm2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.72 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.64 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Sm3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Be2+ and two equivalent Sm3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Sm3+ atoms.
DOI: 10.17188/1190666
title: Materials Data on Er2Be2GeO7 by Materials Project

description: Be2Er2GeO7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.70 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.58 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Er3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Er3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Er3+ atoms.
DOI: 10.17188/1190667
title: Materials Data on Ca(AlS2)2 by Materials Project

description: CaAl2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are six shorter (3.03 Å) and two longer (3.07 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.05 Å) Ca–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms.
DOI: 10.17188/1190668
title: Materials Data on Ca(GaS2)2 by Materials Project

description: CaGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.02–3.09 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ga2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1190669
title: Materials Data on Sr(AlS2)2 by Materials Project

description: SrAl2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Sr–S bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Sr–S bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing AlS4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.28 Å) Al–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Sr2+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Al3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Al3+ atoms.
DOI: 10.17188/1190670
title: Materials Data on Sr(GaS2)2 by Materials Project

description: SrGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.14–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.15 Å) and four longer (3.16 Å) Sr–S bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.15 Å) and four longer (3.16 Å) Sr–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1190671
title: Materials Data on KNa4GaO4 by Materials Project

description: KNa4GaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.84 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with five NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.42 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four NaO4 tetrahedra and edges with two NaO4 tetrahedra. There is two shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, three Na1+, and one Ga3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Ga3+ atom to form corner-sharing ONa5Ga octahedra. The corner-sharing octahedra tilt angles range from 48–70°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four Na1+, and one Ga3+ atom.
DOI: 10.34740/kaggle/dsv/1887939
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