cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193274
title: Materials Data on Hf7P4 by Materials Project

description: Hf7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.68 Å) and one longer (3.10 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing HfP5 trigonal bipyramids. There are one shorter (2.62 Å) and four longer (2.68 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.04 Å. In the fourth Hf site, Hf is bonded to five P atoms to form a mixture of distorted edge, face, and corner-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.57–2.71 Å. In the fifth Hf site, Hf is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Hf–P bond distances ranging from 2.61–2.87 Å. In the sixth Hf site, Hf is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Hf–P bond distances ranging from 2.69–3.29 Å. In the seventh Hf site, Hf is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Hf–P bond lengths. In the eighth Hf site, Hf is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.60 Å) and two longer (2.85 Å) Hf–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to nine Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Hf atoms. In the third P site, P is bonded to seven Hf atoms to form a mixture of distorted edge and corner-sharing PHf7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Hf atoms.
DOI: 10.17188/1193275
title: Materials Data on KPSe6 by Materials Project

description: KPSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one KPSe6 sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.80 Å. P5+ is bonded in a tetrahedral geometry to four Se1- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are six inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se1- site, Se1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Se1- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Se–Se bond lengths. In the third Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom. In the fifth Se1- site, Se1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Se1- atoms. The Se–Se bond length is 2.37 Å. In the sixth Se1- site, Se1- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one Se1- atom.
DOI: 10.17188/1193277
title: Materials Data on Dy5B2C5 by Materials Project

description: Dy5B2C5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six C3- atoms to form DyC6 octahedra that share corners with two equivalent DyC6 octahedra, corners with eight equivalent DyC5 square pyramids, and edges with eight equivalent DyC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Dy–C bond distances ranging from 2.54–2.84 Å. In the second Dy3+ site, Dy3+ is bonded to five C3- atoms to form distorted DyC5 square pyramids that share corners with two equivalent DyC6 octahedra, corners with three equivalent DyC5 square pyramids, edges with two equivalent DyC6 octahedra, and edges with six equivalent DyC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–91°. There are a spread of Dy–C bond distances ranging from 2.42–2.72 Å. B is bonded in a linear geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.47 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to five Dy3+ and one B atom to form a mixture of distorted edge and corner-sharing CDy5B octahedra. The corner-sharing octahedra tilt angles range from 5–87°. In the second C3- site, C3- is bonded to six Dy3+ atoms to form a mixture of edge and corner-sharing CDy6 octahedra. The corner-sharing octahedra tilt angles range from 0–87°.
DOI: 10.17188/1193278
title: Materials Data on NaTmGeO4 by Materials Project

description: NaTmGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.37–2.55 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent TmO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are a spread of Tm–O bond distances ranging from 2.19–2.33 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Tm3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Tm3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Tm3+, and one Ge4+ atom.
DOI: 10.17188/1193279
title: Materials Data on SiAs by Materials Project

description: SiAs crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SiAs sheet oriented in the (2, 0, -1) direction. there are three inequivalent Si sites. In the first Si site, Si is bonded to one Si and three As atoms to form distorted corner-sharing SiSiAs3 tetrahedra. The Si–Si bond length is 2.35 Å. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–As bond lengths. In the second Si site, Si is bonded to one Si and three As atoms to form corner-sharing SiSiAs3 tetrahedra. There are one shorter (2.40 Å) and two longer (2.41 Å) Si–As bond lengths. In the third Si site, Si is bonded to one Si and three As atoms to form corner-sharing SiSiAs3 tetrahedra. The Si–Si bond length is 2.36 Å. There are two shorter (2.42 Å) and one longer (2.43 Å) Si–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three Si atoms. In the second As site, As is bonded in a distorted T-shaped geometry to three Si atoms. In the third As site, As is bonded in a distorted T-shaped geometry to three Si atoms.
DOI: 10.17188/1193280
title: Materials Data on SrNi5P3 by Materials Project

description: SrNi5P3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Sr–P bond distances ranging from 3.10–3.26 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.26–2.35 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.37 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Ni–P bond lengths are 2.32 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Sr2+ and six Ni+1.40+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sr2+ and seven Ni+1.40+ atoms.
DOI: 10.17188/1193281
title: Materials Data on K8SnSb4 by Materials Project

description: K8SnSb4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Sb3- atoms to form distorted KSb6 octahedra that share corners with eighteen equivalent KSb4 tetrahedra, edges with six equivalent KSb6 octahedra, faces with two equivalent SnSb4 tetrahedra, and faces with six equivalent KSb4 tetrahedra. All K–Sb bond lengths are 3.80 Å. In the second K1+ site, K1+ is bonded to four equivalent Sb3- atoms to form distorted KSb4 tetrahedra that share corners with six equivalent KSb6 octahedra, corners with two equivalent SnSb4 tetrahedra, corners with twelve equivalent KSb4 tetrahedra, an edgeedge with one SnSb4 tetrahedra, edges with four equivalent KSb4 tetrahedra, and faces with two equivalent KSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are two shorter (3.68 Å) and two longer (3.69 Å) K–Sb bond lengths. Sn4+ is bonded to four equivalent Sb3- atoms to form SnSb4 tetrahedra that share corners with twelve equivalent KSb4 tetrahedra, edges with six equivalent KSb4 tetrahedra, and faces with four equivalent KSb6 octahedra. All Sn–Sb bond lengths are 2.95 Å. Sb3- is bonded in a 10-coordinate geometry to nine K1+ and one Sn4+ atom.
DOI: 10.17188/1193282
title: Materials Data on CdSO3 by Materials Project

description: CdSO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Cd–O bond distances ranging from 2.28–2.40 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one S4+ atom.
DOI: 10.17188/1193283
title: Materials Data on Sr6GaN5 by Materials Project

description: Sr6GaN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sr2+ is bonded to five N3- atoms to form a mixture of distorted face, edge, and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.60–2.94 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Sr2+ atoms to form distorted edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Sr2+ and one Ga3+ atom.
DOI: 10.17188/1193302
title: Materials Data on Ba3Sn5 by Materials Project

description: Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.61–3.86 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.54–3.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. There are two shorter (3.04 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ba and three Sn atoms. The Sn–Sn bond length is 3.05 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Ba and four Sn atoms.
DOI: 10.17188/1193303
title: Materials Data on Na2Cu3(GeO3)4 by Materials Project

description: Na2Cu3(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Cu2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Ge4+ atoms to form distorted ONa2Ge2 trigonal pyramids that share corners with three equivalent ONaCu2Ge trigonal pyramids and an edgeedge with one ONa2Ge2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Na1+, two Cu2+, and one Ge4+ atom to form distorted corner-sharing ONaCu2Ge trigonal pyramids.
DOI: 10.17188/1193304
title: Materials Data on La2Si2O7 by Materials Project

description: La2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.17188/1193305
title: Materials Data on LaP5 by Materials Project

description: LaP5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of La–P bond distances ranging from 3.03–3.13 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight P+0.60- atoms. There are a spread of La–P bond distances ranging from 3.01–3.15 Å. There are six inequivalent P+0.60- sites. In the first P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form PLaP3 tetrahedra that share corners with four equivalent PLa2P2 tetrahedra and an edgeedge with one PLaP3 tetrahedra. There are a spread of P–P bond distances ranging from 2.18–2.23 Å. In the second P+0.60- site, P+0.60- is bonded in a 4-coordinate geometry to two equivalent La3+ and two P+0.60- atoms. There are one shorter (2.19 Å) and one longer (2.23 Å) P–P bond lengths. In the third P+0.60- site, P+0.60- is bonded to one La3+ and three P+0.60- atoms to form distorted PLaP3 tetrahedra that share corners with five PLa2P2 tetrahedra and an edgeedge with one PLaP3 tetrahedra. The P–P bond length is 2.23 Å. In the fourth P+0.60- site, P+0.60- is bonded to two equivalent La3+ and two P+0.60- atoms to form distorted PLa2P2 tetrahedra that share corners with eleven PLaP3 tetrahedra and an edgeedge with one PLa2P2 tetrahedra. In the fifth P+0.60- site, P+0.60- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two equivalent P+0.60- atoms. In the sixth P+0.60- site, P+0.60- is bonded to two equivalent La3+ and two equivalent P+0.60- atoms to form distorted corner-sharing PLa2P2 tetrahedra.
DOI: 10.17188/1193306
title: Materials Data on LiTi2(PO4)3 by Materials Project

description: LiTi2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.29 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1193307
title: Materials Data on Ca(YS2)2 by Materials Project

description: CaY2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with eight YS6 octahedra, edges with five YS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–68°. There are a spread of Ca–S bond distances ranging from 2.88–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with six YS6 octahedra, and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Y–S bond distances ranging from 2.72–2.82 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent CaS7 pentagonal bipyramids, edges with four YS6 octahedra, and edges with four equivalent CaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Y–S bond distances ranging from 2.73–2.79 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Y3+ atoms to form a mixture of corner and edge-sharing SCa3Y2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form SCa2Y3 square pyramids that share corners with two equivalent SCa3Y2 square pyramids, corners with two equivalent SCa2Y3 trigonal bipyramids, edges with five SCa2Y3 square pyramids, and edges with three equivalent SCa2Y3 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing SCa2Y3 trigonal bipyramids.