cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285255
title: Materials Data on ZrP2(H3O5)2 by Materials Project

description: Zr(HPO4)2(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one Zr(HPO4)2 sheet oriented in the (0, 0, 1) direction. In the Zr(HPO4)2 sheet, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.18 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 corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.52–1.58 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 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 1.00 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.
DOI: 10.17188/1285256
title: Materials Data on Yb3H8 by Materials Project

description: Yb3H8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 4-coordinate geometry to fourteen H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.24–2.42 Å. In the second Yb2+ site, Yb2+ is bonded in a 4-coordinate geometry to fourteen H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.19–2.48 Å. In the third Yb2+ site, Yb2+ is bonded in a 9-coordinate geometry to seven H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.29–2.38 Å. In the fourth Yb2+ site, Yb2+ is bonded in a body-centered cubic geometry to eight H+0.75- atoms. There are a spread of Yb–H bond distances ranging from 2.20–2.41 Å. There are eight inequivalent H+0.75- sites. In the first H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the second H+0.75- site, H+0.75- is bonded in a single-bond geometry to three Yb2+ and one H+0.75- atom. The H–H bond length is 0.86 Å. In the third H+0.75- site, H+0.75- is bonded in a 5-coordinate geometry to three Yb2+ atoms. In the fourth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the fifth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the sixth H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the seventh H+0.75- site, H+0.75- is bonded to four Yb2+ atoms to form a mixture of corner and edge-sharing HYb4 tetrahedra. In the eighth H+0.75- site, H+0.75- is bonded in a distorted single-bond geometry to three Yb2+ and one H+0.75- atom.
DOI: 10.17188/1285257
title: Materials Data on Mg5H8O9 by Materials Project

description: (Mg(OH)2)3Mg(OH)2MgO crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Mg(OH)2 sheets oriented in the (0, 0, 1) direction and one Mg(OH)2MgO sheet oriented in the (0, 0, 1) direction. In each Mg(OH)2 sheet, Mg2+ is bonded to six equivalent O2- atoms to form edge-sharing MgO6 octahedra. All Mg–O bond lengths are 2.10 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom. In the Mg(OH)2MgO sheet, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.09 Å) and three longer (2.19 Å) Mg–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Mg2+ atoms to form edge-sharing OMg6 octahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mg2+ and one H1+ atom.
DOI: 10.17188/1285258
title: Materials Data on ScH8(NF2)3 by Materials Project

description: ScNF6(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one ScNF6 framework. In the ScNF6 framework, Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are two shorter (2.03 Å) and four longer (2.04 Å) Sc–F bond lengths. N+1.67- is bonded to six F1- atoms to form NF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of N–F bond distances ranging from 2.73–2.85 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sc3+ and one N+1.67- atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and one N+1.67- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sc3+ and one N+1.67- atom.
DOI: 10.17188/1285259
title: Materials Data on Na5YbH4(C2O7)2 by Materials Project

description: Na5YbH4(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.34 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.72 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.45 Å) Yb–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Yb3+, and one C4+ atom.
DOI: 10.17188/1285260
title: Materials Data on LiCd2HSe2O7 by Materials Project

description: LiCd2HSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. 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 Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cd2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cd2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cd2+, and one Se4+ atom.
DOI: 10.17188/1285261
title: Materials Data on K2CdH4(SeO5)2 by Materials Project

description: K2CdH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.15 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.93 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.35 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 O2- atom. The H–O bond length is 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Cd2+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cd2+, and one Se6+ atom.
DOI: 10.17188/1285262
title: Materials Data on Cs2Zr2ZnH12(OF2)6 by Materials Project

description: Cs2Zr2ZnH12(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one H1+, two O2-, and five F1- atoms. The Cs–H bond length is 2.99 Å. There are one shorter (3.02 Å) and one longer (3.13 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.04–3.43 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.21 Å. Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.79 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.36 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.05 Å. The H–F bond length is 1.42 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cs1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Zr4+, and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Zr4+, and one H1+ atom.
DOI: 10.17188/1285263
title: Materials Data on Cs4Mg3H10 by Materials Project

description: Cs4Mg3H10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.13–3.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Cs–H bond distances ranging from 3.05–3.18 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of face and corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–H bond distances ranging from 1.90–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form face-sharing MgH6 octahedra. There is four shorter (1.98 Å) and two longer (2.00 Å) Mg–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms. In the third H1- site, H1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mg2+ atoms.
DOI: 10.17188/1285264
title: Materials Data on ZnH8C2I2(N2O)2 by Materials Project

description: ZnC2H8I(N2O)2I crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydriodic acid molecules and two ZnC2H8I(N2O)2 ribbons oriented in the (0, 1, 0) direction. In each ZnC2H8I(N2O)2 ribbon, Zn2+ is bonded to one N3-, one O2-, and two equivalent I1- atoms to form distorted corner-sharing ZnI2NO tetrahedra. The Zn–N bond length is 2.14 Å. The Zn–O bond length is 1.94 Å. There are one shorter (2.69 Å) and one longer (2.72 Å) Zn–I bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.45 Å) C–N bond length. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Zn2+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are eight 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 the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. I1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1285265
title: Materials Data on Ba2Na2B10H2O19 by Materials Project

description: Na2Ba2B10H2O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.74 Å. Ba2+ is bonded in a 12-coordinate geometry to one H1+ and eleven O2- atoms. The Ba–H bond length is 2.85 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and corners with two BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth 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 1.36–1.39 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid and corners with three BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms.