cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192962
title: Materials Data on CsTe7Mo6 by Materials Project

description: CsMo6Te7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.20 Å. There are two inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.92 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.88 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.17+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Mo+2.17+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.17+ atoms.
DOI: 10.17188/1192963
title: Materials Data on LiTb(PO3)4 by Materials Project

description: LiTbP4O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Li–O bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.57 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Tb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1192964
title: Materials Data on Lu2SiO5 by Materials Project

description: Lu2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.74 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form LuO7 pentagonal bipyramids that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent LuO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.38 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LuO7 pentagonal bipyramids and an edgeedge with one LuO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Lu3+ atoms to form a mixture of edge and corner-sharing OLu4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Lu3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Si4+ atom.
DOI: 10.17188/1192965
title: Materials Data on Ba(TmTe2)2 by Materials Project

description: Ba(TmTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.74 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–Te bond distances ranging from 3.03–3.12 Å. In the second Tm3+ site, Tm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–Te bond distances ranging from 3.03–3.10 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tm3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tm3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tm3+ atoms.
DOI: 10.17188/1192966
title: Materials Data on Na2BeGeO4 by Materials Project

description: Na2BeGeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.36–2.80 Å. In the second 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 2.31–2.77 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.69 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.79 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Be2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Be2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Be2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ge4+ atom.
DOI: 10.17188/1192967
title: Materials Data on ScSnPt by Materials Project

description: ScPtSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are a spread of Sc–Pt bond distances ranging from 2.87–3.05 Å. There are a spread of Sc–Sn bond distances ranging from 3.10–3.27 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.75 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pt atoms.
DOI: 10.17188/1192968
title: Materials Data on Sr3TaAs3O by Materials Project

description: Sr3TaAs3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five As3- and one O2- atom. There are a spread of Sr–As bond distances ranging from 3.16–3.44 Å. The Sr–O bond length is 2.53 Å. In the second Sr2+ site, Sr2+ is bonded to five As3- and one O2- atom to form distorted SrAs5O octahedra that share corners with two equivalent SrAs5O octahedra, corners with four equivalent TaAs3O tetrahedra, edges with two equivalent SrAs5O octahedra, and an edgeedge with one TaAs3O tetrahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Sr–As bond distances ranging from 3.07–3.25 Å. The Sr–O bond length is 2.55 Å. Ta5+ is bonded to three As3- and one O2- atom to form distorted TaAs3O tetrahedra that share corners with four equivalent SrAs5O octahedra and an edgeedge with one SrAs5O octahedra. The corner-sharing octahedra tilt angles range from 12–80°. There are one shorter (2.47 Å) and two longer (2.48 Å) Ta–As bond lengths. The Ta–O bond length is 1.89 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to five Sr2+ and one Ta5+ atom to form AsSr5Ta octahedra that share corners with two equivalent AsSr5Ta octahedra, corners with four equivalent OSr3Ta tetrahedra, edges with ten AsSr5Ta octahedra, and an edgeedge with one OSr3Ta tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the second As3- site, As3- is bonded to five Sr2+ and one Ta5+ atom to form distorted AsSr5Ta octahedra that share corners with six equivalent AsSr5Ta octahedra, corners with two equivalent OSr3Ta tetrahedra, edges with eight AsSr5Ta octahedra, and edges with two equivalent OSr3Ta tetrahedra. The corner-sharing octahedra tilt angles range from 3–58°. O2- is bonded to three Sr2+ and one Ta5+ atom to form OSr3Ta tetrahedra that share corners with eight AsSr5Ta octahedra and edges with five AsSr5Ta octahedra. The corner-sharing octahedra tilt angles range from 20–75°.
DOI: 10.17188/1192969
title: Materials Data on SrGa2 by Materials Project

description: SrGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing SrGa12 cuboctahedra. All Sr–Ga bond lengths are 3.49 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.52 Å.
DOI: 10.17188/1192970
title: Materials Data on YbS by Materials Project

description: YbS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.83 Å. S2- is bonded to six equivalent Yb2+ atoms to form a mixture of edge and corner-sharing SYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192971
title: Materials Data on KGe2(PO4)3 by Materials Project

description: KGe2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent GeO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six shorter (2.63 Å) and six longer (3.23 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with six equivalent GeO6 octahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent GeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are six shorter (2.77 Å) and six longer (3.32 Å) K–O bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one KO12 cuboctahedra. There is three shorter (1.88 Å) and three longer (1.91 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent KO12 cuboctahedra, corners with six equivalent PO4 tetrahedra, and a faceface with one KO12 cuboctahedra. There is three shorter (1.90 Å) and three longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra and edges with two KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Ge4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1192986
title: Materials Data on Ba5Yb8Zn4O21 by Materials Project

description: Ba5Yb8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two 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 2.72–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.84 Å) and eight longer (2.90 Å) Ba–O bond lengths. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with three YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 square pyramids, edges with three equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 square pyramids, and faces with two equivalent YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.42 Å. In the second Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 square pyramids, edges with five YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 square pyramid, and a faceface with one ZnO5 square pyramid. There are a spread of Yb–O bond distances ranging from 2.30–2.54 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids, edges with three YbO7 pentagonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Yb3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Yb3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Yb3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OBa4YbZn octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Yb3+ atoms to form distorted corner-sharing OBa2Yb4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192987
title: Materials Data on Co2As by Materials Project

description: Co2As crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are six inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.27 Å) and four longer (2.51 Å) Co–As bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to five As3- atoms to form distorted CoAs5 square pyramids that share corners with six CoAs5 square pyramids, corners with six CoAs4 tetrahedra, edges with two equivalent CoAs5 square pyramids, and edges with eight CoAs4 tetrahedra. There are one shorter (2.42 Å) and four longer (2.62 Å) Co–As bond lengths. In the third Co+1.50+ site, Co+1.50+ is bonded to five As3- atoms to form distorted CoAs5 square pyramids that share corners with eight CoAs5 square pyramids, corners with eight CoAs4 tetrahedra, edges with five equivalent CoAs5 square pyramids, and edges with five CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.39–2.58 Å. In the fourth Co+1.50+ site, Co+1.50+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with four CoAs5 square pyramids, corners with twelve CoAs4 tetrahedra, edges with four equivalent CoAs5 square pyramids, and edges with two equivalent CoAs4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.35 Å) Co–As bond lengths. In the fifth Co+1.50+ site, Co+1.50+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with six equivalent CoAs5 square pyramids, corners with four CoAs4 tetrahedra, edges with four CoAs5 square pyramids, and edges with four equivalent CoAs4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.36 Å) Co–As bond lengths. In the sixth Co+1.50+ site, Co+1.50+ is bonded to four As3- atoms to form CoAs4 tetrahedra that share corners with six CoAs5 square pyramids, corners with seven CoAs4 tetrahedra, edges with five CoAs5 square pyramids, and edges with two equivalent CoAs4 tetrahedra. There are a spread of Co–As bond distances ranging from 2.25–2.36 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the third As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to nine Co+1.50+ atoms.
DOI: 10.17188/1192988
title: Materials Data on Pr2(ZnGe2)3 by Materials Project

description: Pr2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.28 Å) and four longer (3.35 Å) Pr–Zn bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.13–3.23 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.29 Å) and four longer (3.42 Å) Pr–Zn bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.14–3.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Pr and four Ge atoms to form a mixture of distorted face and edge-sharing ZnPr4Ge4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.68 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are one shorter (2.54 Å) and four longer (2.62 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two Pr, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Pr and five Zn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Pr and four equivalent Zn atoms.
DOI: 10.5517/ccdc.csd.cc260z6f
title: CCDC 2026724: 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: 10.5517/ccdc.csd.cc260z7g
title: CCDC 2026725: 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: 10.17188/1192990
title: Materials Data on BaCa2(SiO3)3 by Materials Project

description: BaCa2Si3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.44 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.52 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 corners with three equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ca2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ca2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ca2+, and two Si4+ atoms.
DOI: 10.5517/ccdc.csd.cc260z8h
title: CCDC 2026726: 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