cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192991
title: Materials Data on K3AlSe3 by Materials Project

description: K3AlSe3 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 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–4.00 Å. In the second K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share corners with four equivalent AlSe4 tetrahedra, corners with two equivalent KSe5 trigonal bipyramids, an edgeedge with one AlSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of K–Se bond distances ranging from 3.29–3.51 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.27–3.85 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent KSe5 trigonal bipyramids, an edgeedge with one AlSe4 tetrahedra, and an edgeedge with one KSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.48 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to five K1+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one Al3+ atom.
DOI: 10.5517/ccdc.csd.cc260z9j
title: CCDC 2026727: Experimental Crystal Structure Determination

description: Related Article: Shuai Chen, Ru-Fen Zhang, Qiang Guo, Jia-Jia Nie, Qian-Li Li, Shuang Cheng, Chun-Lin Ma|2021|Inorg.Chem.Commun.|125|108404|doi:10.1016/j.inoche.2020.108404
DOI: 10.17188/1192992
title: Materials Data on Dy2SiSeO4 by Materials Project

description: Dy2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Dy–Se bond lengths are 3.04 Å. There are a spread of Dy–O bond distances ranging from 2.35–2.44 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.88 Å) and one longer (2.98 Å) Dy–Se bond lengths. There are a spread of Dy–O bond distances ranging from 2.39–2.54 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom.
DOI: 10.17188/1192993
title: Materials Data on TiAs by Materials Project

description: TiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six As3- atoms to form a mixture of face, edge, and corner-sharing TiAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.54 Å) and three longer (2.65 Å) Ti–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of edge and corner-sharing AsTi6 octahedra. In the second As3- site, As3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1192994
title: Materials Data on LiAlSiO4 by Materials Project

description: LiAlSiO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four AlO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four AlO4 tetrahedra and corners with four SiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.04 Å) Li–O bond lengths. 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 LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. 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 LiO4 tetrahedra and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are eight 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 trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1192995
title: Materials Data on Lu4Ge6Rh7 by Materials Project

description: Lu4Rh7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Rh and six equivalent Ge atoms to form LuGe6Rh6 cuboctahedra that share corners with twelve equivalent LuGe6Rh6 cuboctahedra, faces with six equivalent LuGe6Rh6 cuboctahedra, and faces with two equivalent RhGe6 octahedra. All Lu–Rh bond lengths are 2.94 Å. All Lu–Ge bond lengths are 3.00 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Ge atoms to form RhGe6 octahedra that share faces with eight equivalent LuGe6Rh6 cuboctahedra. All Rh–Ge bond lengths are 2.65 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.57 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Lu and five Rh atoms.
DOI: 10.17188/1192996
title: Materials Data on Rb6Ge2O7 by Materials Project

description: Rb6Ge2O7 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.12 Å. In the second 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 2.92–3.11 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 2.81–3.13 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ge4+ atom.
DOI: 10.17188/1192997
title: Materials Data on Ba3NaSi23 by Materials Project

description: NaBa3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.38 Å) Na–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Ba bond length is 3.84 Å. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded to four Ba and four Si atoms to form a mixture of distorted edge and corner-sharing SiBa4Si4 tetrahedra. In the eighth Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. In the ninth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1192998
title: Materials Data on CaTa2O6 by Materials Project

description: CaTa2O6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.59 Å. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1192999
title: Materials Data on Ti3Al by Materials Project

description: Ti3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Al atoms to form TiTi8Al4 cuboctahedra that share corners with four equivalent AlTi12 cuboctahedra, corners with fourteen equivalent TiTi8Al4 cuboctahedra, edges with six equivalent AlTi12 cuboctahedra, edges with twelve equivalent TiTi8Al4 cuboctahedra, faces with four equivalent AlTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Al4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–2.93 Å. There are two shorter (2.84 Å) and two longer (2.88 Å) Ti–Al bond lengths. Al is bonded to twelve equivalent Ti atoms to form AlTi12 cuboctahedra that share corners with six equivalent AlTi12 cuboctahedra, corners with twelve equivalent TiTi8Al4 cuboctahedra, edges with eighteen equivalent TiTi8Al4 cuboctahedra, faces with eight equivalent AlTi12 cuboctahedra, and faces with twelve equivalent TiTi8Al4 cuboctahedra.
DOI: 10.17188/1193000
title: Materials Data on Si(Hg2Se3)2 by Materials Project

description: Hg4SiSe6 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Hg–Se bond distances ranging from 2.71–3.49 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with five HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.66–2.83 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with five HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.85 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form distorted HgSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six HgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.69–2.84 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with six HgSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.28–2.31 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Hg2+ atoms to form distorted corner-sharing SeHg4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded to four Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Hg2+ and one Si4+ atom.
DOI: 10.17188/1193001
title: Materials Data on Ce2Al3Ge4 by Materials Project

description: Ce2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.10–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (2.59 Å) and two longer (2.80 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.54–2.86 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Ce and three Al atoms.
DOI: 10.17188/1193002
title: Materials Data on NdNi5 by Materials Project

description: NdNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Nd–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.44 Å. In the second Ni site, Ni is bonded to four equivalent Nd and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiNd4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å.
DOI: 10.17188/1193003
title: Materials Data on Tl2Cu2SnS4 by Materials Project

description: Cu2Tl2SnS4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.52 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Tl–S bond distances ranging from 3.30–3.54 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent CuS4 tetrahedra. All Sn–S bond lengths are 2.44 Å. S2- is bonded in a 7-coordinate geometry to two equivalent Cu1+, four equivalent Tl1+, and one Sn4+ atom.
DOI: 10.17188/1193004
title: Materials Data on K2Si3SnO9 by Materials Project

description: K2SnSi3O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.23 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sn–O bond lengths are 2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1193005
title: Materials Data on K6MnS4 by Materials Project

description: K6MnS4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.42 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of K–S bond distances ranging from 3.13–3.21 Å. Mn2+ is bonded in a tetrahedral geometry to four S2- atoms. All Mn–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to seven K1+ and one Mn2+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six K1+ and one Mn2+ atom.
DOI: 10.17188/1193006
title: Materials Data on K6MnTe4 by Materials Project

description: K6MnTe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- atoms to form distorted KTe4 tetrahedra that share corners with two equivalent MnTe4 tetrahedra, corners with eight equivalent KTe4 tetrahedra, and an edgeedge with one MnTe4 tetrahedra. There are a spread of K–Te bond distances ranging from 3.47–3.55 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.60–4.09 Å. Mn2+ is bonded to four Te2- atoms to form MnTe4 tetrahedra that share corners with six equivalent KTe4 tetrahedra and edges with three equivalent KTe4 tetrahedra. All Mn–Te bond lengths are 2.78 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to nine K1+ and one Mn2+ atom. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven K1+ and one Mn2+ atom.
DOI: 10.17188/1193007
title: Materials Data on Sr3ScRhO6 by Materials Project

description: Sr3ScRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. Sc3+ is bonded to six equivalent O2- atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Sc–O bond lengths are 2.17 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent ScO6 pentagonal pyramids. All Rh–O bond lengths are 2.09 Å. O2- is bonded to four equivalent Sr2+, one Sc3+, and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4ScRh octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1193008
title: Materials Data on Cu2Sb by Materials Project

description: Cu2Sb crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.73 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five equivalent Sb3- atoms to form a mixture of distorted corner and edge-sharing CuSb5 square pyramids. There are one shorter (2.66 Å) and four longer (2.84 Å) Cu–Sb bond lengths. Sb3- is bonded in a 9-coordinate geometry to nine Cu+1.50+ atoms.
DOI: 10.17188/1193009
title: Materials Data on SrGa4O7 by Materials Project

description: SrGa4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.