cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1264922
title: Materials Data on CsUN3O11 by Materials Project

description: CsUN3O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to fourteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.58 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both U–O bond lengths are 1.80 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom.
DOI: 10.17188/1264923
title: Materials Data on CsCuO by Materials Project

description: CsCuO crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Cs1+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.20 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. O2- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1264925
title: Materials Data on Y2Be2GeO7 by Materials Project

description: Y2GeBe2O7 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. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 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 distorted tetrahedral geometry to two equivalent Be2+ and two equivalent Y3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and three equivalent Y3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Y3+, and one Ge4+ atom.
DOI: 10.17188/1264926
title: Materials Data on NdAg(PO3)4 by Materials Project

description: AgNd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.55 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–2.84 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. 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. In the third 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 fourth 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 twelve 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 distorted single-bond geometry to one Nd3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Ag1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1264927
title: Materials Data on CsYO2 by Materials Project

description: CsYO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.09 Å. Y3+ is bonded to six equivalent O2- atoms to form edge-sharing YO6 octahedra. All Y–O bond lengths are 2.35 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Y3+ atoms.
DOI: 10.17188/1264928
title: Materials Data on ZrAlPd2 by Materials Project

description: Pd2ZrAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.80 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Al atoms. All Pd–Al bond lengths are 2.80 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1264929
title: Materials Data on Sr7Nb6O21 by Materials Project

description: Sr7Nb6O21 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.58 Å) and three longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (2.65 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with nine equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight NbO6 octahedra. There are six shorter (2.84 Å) and six longer (2.87 Å) Sr–O bond lengths. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are three shorter (1.99 Å) and three longer (2.07 Å) Nb–O bond lengths. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (1.89 Å) and three longer (2.22 Å) Nb–O bond lengths. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are three shorter (2.03 Å) and three longer (2.04 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb+4.67+ atoms.
DOI: 10.17188/1264930
title: Materials Data on Eu(ErS2)2 by Materials Project

description: Eu(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Er–S bond distances ranging from 2.66–2.75 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Er–S bond distances ranging from 2.69–2.74 Å. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.04–3.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SEu2Er3 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms. In the third S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Eu2+ atoms to form a mixture of distorted edge and corner-sharing SEu2Er3 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1264931
title: Materials Data on SiI2 by Materials Project

description: SiI2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four decaiodocyclopentasilane molecules. there are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. There are one shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. Both Si–I bond lengths are 2.46 Å. In the second Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. The Si–Si bond length is 2.39 Å. Both Si–I bond lengths are 2.46 Å. In the third Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. The Si–Si bond length is 2.38 Å. Both Si–I bond lengths are 2.46 Å. In the fourth Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. The Si–Si bond length is 2.40 Å. Both Si–I bond lengths are 2.46 Å. In the fifth Si4- site, Si4- is bonded to two Si4- and two I2+ atoms to form distorted corner-sharing SiSi2I2 tetrahedra. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–I bond lengths. There are ten inequivalent I2+ sites. In the first I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the second I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the third I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the fourth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the fifth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the sixth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the seventh I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the eighth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the ninth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom. In the tenth I2+ site, I2+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1264932
title: Materials Data on Cs2Se5 by Materials Project

description: Cs2Se5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.04 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a 7-coordinate geometry to six Cs1+ and one Se+0.40- atom. The Se–Se bond length is 2.35 Å. In the second Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.40 Å. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to one Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.41 Å. In the fourth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.36 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to five Cs1+ and one Se+0.40- atom.
DOI: 10.17188/1264933
title: Materials Data on Rb4Re6S13 by Materials Project

description: Rb4Re6S13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.22–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.75 Å. There are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form edge-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.51 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.50 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to five S2- atoms to form ReS5 square pyramids that share a cornercorner with one SRb2ReS tetrahedra and edges with four ReS5 square pyramids. There are a spread of Re–S bond distances ranging from 2.41–2.45 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Rb1+ and three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.67+ atoms. In the sixth S2- site, S2- is bonded to two Rb1+, one Re+3.67+, and one S2- atom to form distorted SRb2ReS tetrahedra that share a cornercorner with one ReS5 square pyramid. The S–S bond length is 2.11 Å. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+, one Re+3.67+, and one S2- atom. The S–S bond length is 2.14 Å.
DOI: 10.17188/1264934
title: Materials Data on Rb2(ReSe2)3 by Materials Project

description: Rb2(ReSe2)3 crystallizes in the monoclinic C2/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 Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.43–3.74 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.38–3.71 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.32–3.99 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.65 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.68 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.68 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to four Rb1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Re+3.33+, and one Se2- atom. The Se–Se bond length is 2.49 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two Re+3.33+ atoms.
DOI: 10.17188/1264935
title: Materials Data on K2(ReSe2)3 by Materials Project

description: K2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.65 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.62 Å. In the third 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 3.21–3.73 Å. There are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.62 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Re+3.33+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Re+3.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Re+3.33+, and one Se2- atom. The Se–Se bond length is 2.47 Å. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+ and two Re+3.33+ atoms.
DOI: 10.17188/1264936
title: Materials Data on Ca3GaAs3 by Materials Project

description: Ca3GaAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with nine CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, edges with four CaAs6 octahedra, edges with two equivalent GaAs4 tetrahedra, edges with two equivalent CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. There are a spread of Ca–As bond distances ranging from 2.93–3.06 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with seven equivalent CaAs6 octahedra, corners with three equivalent GaAs4 tetrahedra, corners with six equivalent CaAs5 trigonal bipyramids, edges with four equivalent CaAs6 octahedra, edges with two equivalent GaAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, a faceface with one CaAs6 octahedra, and a faceface with one CaAs5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ca–As bond distances ranging from 2.97–3.29 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with seven equivalent CaAs6 octahedra, corners with three equivalent GaAs4 tetrahedra, corners with three equivalent CaAs5 trigonal bipyramids, edges with four equivalent CaAs6 octahedra, edges with three equivalent GaAs4 tetrahedra, edges with three equivalent CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ca–As bond distances ranging from 2.96–3.36 Å. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with six CaAs6 octahedra, corners with two equivalent GaAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with five CaAs6 octahedra, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Ga–As bond distances ranging from 2.55–2.58 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ca2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing AsCa6Ga pentagonal bipyramids. In the second As3- site, As3- is bonded to six Ca2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing AsCa6Ga pentagonal bipyramids. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Ga3+ atoms.