cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1311598
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent S2- atoms to form distorted CaS6 pentagonal pyramids that share corners with six equivalent SnS6 octahedra, edges with three equivalent SnS6 octahedra, edges with six equivalent CaS7 pentagonal bipyramids, and faces with two equivalent CaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. All Ca–S bond lengths are 2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (3.02 Å) and three longer (3.42 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, corners with two equivalent CaS7 pentagonal bipyramids, edges with four equivalent SnS6 octahedra, edges with two equivalent CaS7 pentagonal bipyramids, and edges with two equivalent CaS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ca–S bond distances ranging from 2.75–3.00 Å. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS7 pentagonal bipyramids, corners with two equivalent CaS6 pentagonal pyramids, edges with two equivalent SnS6 octahedra, edges with four equivalent CaS7 pentagonal bipyramids, and an edgeedge with one CaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.51–2.78 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form SCa4Sn2 octahedra that share corners with four equivalent SCa4Sn2 octahedra, corners with four equivalent SCa4Sn trigonal bipyramids, edges with two equivalent SCa4Sn2 octahedra, edges with four equivalent SCa4Sn trigonal bipyramids, and faces with two equivalent SCa4Sn2 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to four Ca2+ and one Sn4+ atom to form distorted SCa4Sn trigonal bipyramids that share corners with two equivalent SCa4Sn2 octahedra, corners with seven equivalent SCa4Sn trigonal bipyramids, edges with two equivalent SCa4Sn2 octahedra, and edges with five equivalent SCa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°.
DOI: 10.17188/1311599
title: Materials Data on CsAgO by Materials Project

description: CsAgO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (3.03 Å) and two longer (3.16 Å) Cs–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing OCs4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1311600
title: Materials Data on Ce3AgGeS7 by Materials Project

description: Ce3AgGeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.17 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.17 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.17 Å. Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. All Ag–S bond lengths are 2.45 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.26 Å) Ge–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom.
DOI: 10.17188/1311601
title: Materials Data on Ce3SiAgS7 by Materials Project

description: Ce3AgSiS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.08 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.09 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.09 Å. Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Ag–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom.
DOI: 10.17188/1311603
title: Materials Data on Gd2TlCd by Materials Project

description: Gd2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Gd–Cd bond lengths are 3.54 Å. All Gd–Tl bond lengths are 3.54 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1311604
title: Materials Data on CsAsH6(CSe)2 by Materials Project

description: CsAsH6(CSe)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.80 Å. C is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.97 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to two equivalent C and two equivalent Se2- atoms. Both As–Se bond lengths are 2.31 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3- atom.
DOI: 10.17188/1311605
title: Materials Data on CsNa2Be6(BO3)5 by Materials Project

description: CsNa2Be6(BO3)5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.34 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.53–1.69 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Na1+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+, two equivalent Be2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, two Be2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, two Be2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Be2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Be2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two Be2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom.
DOI: 10.17188/1311606
title: Materials Data on CsAg2AsS3 by Materials Project

description: CsAg2AsS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.99 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.44–3.46 Å. In the second Ag1+ site, Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.51 Å) and one longer (2.59 Å) Ag–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four Ag1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ag1+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two Ag1+, and one As3+ atom.
DOI: 10.17188/1311607
title: Materials Data on Cs2Sr2(CO3)3 by Materials Project

description: Cs2Sr2(CO3)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.06 Å) and three longer (3.14 Å) Cs–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.06 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Sr2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Sr2+, and one C4+ atom.
DOI: 10.17188/1311608
title: Materials Data on Cs2MgP4(HO2)8 by Materials Project

description: Cs2MgP4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.34 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.57 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 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 MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. 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 (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 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 Cs1+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.
DOI: 10.17188/1311610
title: Materials Data on Ca3Sn4S11 by Materials Project

description: Ca3Sn4S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.27 Å. In the second Ca2+ site, Ca2+ is bonded to seven S2- atoms to form distorted CaS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra and an edgeedge with one CaS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ca–S bond distances ranging from 2.84–3.06 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.75–3.11 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.51–2.98 Å. In the second Sn4+ site, Sn4+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–3.30 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent CaS7 pentagonal bipyramids and an edgeedge with one SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.52–2.64 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.60–3.11 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Ca2+ and four Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form a mixture of corner and edge-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+ and two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to two Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one S2- atom. In the tenth S2- site, S2- is bonded to one Ca2+ and three Sn4+ atoms to form a mixture of distorted corner and edge-sharing SCaSn3 trigonal pyramids. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two Ca2+ and three Sn4+ atoms.
DOI: 10.17188/1311611
title: Materials Data on Cs2CO3 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1311613
title: Materials Data on CuH3NCl by Materials Project

description: CuNH3Cl is Graphite-like structured and crystallizes in the cubic I2_13 space group. The structure is zero-dimensional and consists of eight CuNH3Cl clusters. Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.91 Å. The Cu–Cl bond length is 2.12 Å. N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.
DOI: 10.17188/1311635
title: Materials Data on KPPdS4 by Materials Project

description: KPdPS4 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.37 Å) and four longer (3.55 Å) K–S bond lengths. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.35 Å. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pd–S bond lengths are 2.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+, one Pd2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2PPd trigonal pyramids. In the second S2- site, S2- is bonded to two equivalent K1+, one Pd2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing SK2PPd trigonal pyramids.
DOI: 10.17188/1311636
title: Materials Data on KSc(BH4)4 by Materials Project

description: KSc(BH4)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a distorted rectangular see-saw-like geometry to four H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.72–2.83 Å. Sc3+ is bonded to twelve H+0.50+ atoms to form distorted ScH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Sc–H bond distances ranging from 2.13–2.25 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one ScH12 cuboctahedra. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. There are ten inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sc3+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sc3+ and one B3- atom.