cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199857
title: Materials Data on NaZn2P2HO8 by Materials Project

description: NaH(ZnPO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four PO4 tetrahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Zn–O bond distances ranging from 1.93–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–73°. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom.
DOI: 10.17188/1199858
title: Materials Data on Zn2PHO5 by Materials Project

description: Zn2(OH)PO4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.32 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent ZnO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Zn–O bond distances ranging from 2.02–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom.
DOI: 10.17188/1199859
title: Materials Data on MgH12(BrO6)2 by Materials Project

description: Mg(H2O)6(BrO3)2 is alpha bismuth trifluoride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hypobromous acid;dihydrate molecules and four magnesium;hexahydrate molecules.
DOI: 10.17188/1199860
title: Materials Data on Rb2HBrO by Materials Project

description: Rb2HOBr crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- and three equivalent Br1- atoms. The Rb–O bond length is 2.71 Å. There are two shorter (3.53 Å) and one longer (3.83 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent H1+, two equivalent O2-, and four equivalent Br1- atoms. Both Rb–H bond lengths are 3.08 Å. Both Rb–O bond lengths are 2.97 Å. There are two shorter (3.56 Å) and two longer (3.64 Å) Rb–Br bond lengths. H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three Rb1+ and one H1+ atom. Br1- is bonded in a 7-coordinate geometry to seven Rb1+ atoms.
DOI: 10.17188/1199861
title: Materials Data on CeHSe by Materials Project

description: CeHSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Ce–H bond lengths are 2.31 Å. All Ce–Se bond lengths are 3.04 Å. H1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. Se2- is bonded to six equivalent Ce3+ atoms to form a mixture of face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedral tilt angles are 45°.
DOI: 10.17188/1199862
title: Materials Data on HoHSe by Materials Project

description: HoHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Ho–H bond lengths are 2.21 Å. All Ho–Se bond lengths are 2.94 Å. H1- is bonded in a trigonal planar geometry to three equivalent Ho3+ atoms. Se2- is bonded to six equivalent Ho3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeHo6 pentagonal pyramids.
DOI: 10.17188/1199863
title: Materials Data on CrCuH18N6Cl5 by Materials Project

description: Cr(NH3)6CuCl5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two CuCl5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each CuCl5 cluster, Cu2+ is bonded in a trigonal bipyramidal geometry to five Cl1- atoms. There are two shorter (2.30 Å) and three longer (2.44 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1199864
title: Materials Data on Cd2H3ClO3 by Materials Project

description: Cd2H3O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five O2- and one Cl1- atom to form distorted edge-sharing CdClO5 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. The Cd–Cl bond length is 2.77 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted edge-sharing CdCl2O4 octahedra. All Cd–O bond lengths are 2.28 Å. Both Cd–Cl bond lengths are 2.89 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms.
DOI: 10.17188/1199865
title: Materials Data on CaZnAsHO5 by Materials Project

description: CaZnAsHO5 crystallizes in the orthorhombic P2_12_12_1 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 2.34–2.67 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.28 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one As5+, and one H1+ atom.
DOI: 10.17188/1199866
title: Materials Data on H4NClO by Materials Project

description: H3NOHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxyammonium hydrochloride molecules. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.
DOI: 10.17188/1199867
title: Materials Data on NaSi by Materials Project

description: NaSi crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.01–3.40 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Na–Si bond distances ranging from 2.88–3.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Na and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Na and three Si atoms. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1199868
title: Materials Data on RbH3(SeO3)2 by Materials Project

description: RbH3(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.79 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom.
DOI: 10.17188/1199869
title: Materials Data on Si3H9N by Materials Project

description: Si3NH9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two silanamine, n,n-disilyl- molecules. there are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded to one N3- and three H+0.78+ atoms to form corner-sharing SiH3N tetrahedra. The Si–N bond length is 1.75 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. In the second Si+1.33- site, Si+1.33- is bonded to one N3- and three H+0.78+ atoms to form corner-sharing SiH3N tetrahedra. The Si–N bond length is 1.75 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. In the third Si+1.33- site, Si+1.33- is bonded to one N3- and three H+0.78+ atoms to form corner-sharing SiH3N tetrahedra. The Si–N bond length is 1.75 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. N3- is bonded in a trigonal planar geometry to three Si+1.33- atoms. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si+1.33- atom.
DOI: 10.17188/1199870
title: Materials Data on Na2H10SO5 by Materials Project

description: Na2H10SO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Na2H10SO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.38 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and four equivalent O2- atoms. The Na–S bond length is 2.95 Å. All Na–O bond lengths are 2.40 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one Na1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.
DOI: 10.17188/1199871
title: Materials Data on YPt3 by Materials Project

description: Pt3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded to twelve equivalent Pt atoms to form a mixture of face and corner-sharing YPt12 cuboctahedra. All Y–Pt bond lengths are 2.92 Å. Pt is bonded in a distorted square co-planar geometry to four equivalent Y atoms.
DOI: 10.17188/1199872
title: Materials Data on ZrP2(HO3)2 by Materials Project

description: Zr(HPO3)2. crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr(HPO3)2. sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PHO3 tetrahedra. All Zr–O bond lengths are 2.10 Å. P5+ is bonded to one H and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one P5+ atom.
DOI: 10.17188/1199873
title: Materials Data on K3AlH6 by Materials Project

description: K3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of K–H bond distances ranging from 2.57–2.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–3.03 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent KH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.78 Å) and two longer (1.79 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three K1+ and one Al3+ atom.
DOI: 10.17188/1199874
title: Materials Data on CoH9(CN2)3 by Materials Project

description: CoCo(NH3)6(CN)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three azane;cobalt molecules, three cobalt molecules, and eighteen hydrogen cyanide molecules.
DOI: 10.17188/1199875
title: Materials Data on K2CuH12(SO7)2 by Materials Project

description: K2CuH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.40 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Cu2+, and two H1+ atoms.
DOI: 10.17188/1199876
title: Materials Data on CaAl2 by Materials Project

description: Al2Ca is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve equivalent Al atoms. All Ca–Al bond lengths are 3.32 Å. Al is bonded to six equivalent Ca and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlCa6Al6 cuboctahedra. All Al–Al bond lengths are 2.83 Å.