cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283358
title: Materials Data on Rb5NO5 by Materials Project

description: RbRb4NO5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one rubidium molecule and one Rb4NO5 sheet oriented in the (0, 1, 0) direction. In the Rb4NO5 sheet, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. There are one shorter (2.55 Å) and one longer (2.58 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.40 Å. N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.41 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one N5+, and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Rb1+ atoms.
DOI: 10.17188/1283360
title: Materials Data on Rb2SeO4 by Materials Project

description: Rb2SeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.50 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.
DOI: 10.17188/1283363
title: Materials Data on Mo3H24C8S13N2 (SG:157) 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: 10.17188/1283364
title: Materials Data on Na(NO2)2 by Materials Project

description: NaO4N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two nitrogen molecules and one NaO4 sheet oriented in the (0, 0, 1) direction. In the NaO4 sheet, Na is bonded to eight equivalent O atoms to form edge-sharing NaO8 hexagonal bipyramids. There are four shorter (2.45 Å) and four longer (2.78 Å) Na–O bond lengths. O is bonded in a distorted trigonal planar geometry to two equivalent Na and one O atom. The O–O bond length is 1.29 Å.
DOI: 10.17188/1283365
title: Materials Data on Ca2Al2SiO7 by Materials Project

description: Ca2Al2SiO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO5 square pyramid, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one AlO5 square pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.97 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 square pyramids that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.92 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO5 square pyramids and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms.
DOI: 10.17188/1283370
title: Materials Data on NaCa2Mg2(AsO4)3 by Materials Project

description: NaCa2Mg2(AsO4)3 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Na–O bond lengths. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.56 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra. There are two shorter (2.10 Å) and four longer (2.11 Å) Mg–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Mg2+, and one As5+ atom. In the second O2- site, O2- is bonded to one Na1+, one Ca2+, one Mg2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing ONaCaMgAs trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mg2+, and one As5+ atom.
DOI: 10.17188/1283372
title: Materials Data on Ta4AgS8 by Materials Project

description: Ta4AgS8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta4AgS8 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.51 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.52 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. There are a spread of Ta–S bond distances ranging from 2.47–2.50 Å. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.67 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the third S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ta+3.75+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ta+3.75+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms. In the seventh S2- site, S2- is bonded to three Ta+3.75+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing STa3Ag trigonal pyramids. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ta+3.75+ atoms.
DOI: 10.17188/1283373
title: Materials Data on TlAgAs2PbS5 by Materials Project

description: AgTlPbAs2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.60 Å. Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–4.00 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.36 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.35 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ag1+, one Tl1+, two equivalent Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+, two equivalent Pb2+, and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Tl1+, two equivalent Pb2+, and one As3+ atom.
DOI: 10.17188/1283375
title: Materials Data on Ba3Si3N5ClO by Materials Project

description: Ba3Si3N5OCl crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six N3-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.11 Å. The Ba–O bond length is 2.94 Å. There are one shorter (3.29 Å) and one longer (3.30 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five N3-, two equivalent O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.15 Å. There are one shorter (2.84 Å) and one longer (3.33 Å) Ba–O bond lengths. There are one shorter (3.20 Å) and one longer (3.28 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six N3-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.80–3.23 Å. The Ba–O bond length is 3.30 Å. There are one shorter (3.21 Å) and one longer (3.46 Å) Ba–Cl bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.77 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.74 Å) and one longer (1.75 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.76 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three equivalent Ba2+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Si4+ atoms. O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Si4+ atoms. Cl1- is bonded in a distorted body-centered cubic geometry to six Ba2+ and two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.80 Å.
DOI: 10.17188/1283376
title: Materials Data on KMgP2H5O9 by Materials Project

description: (KMgP2(HO2)4)2H2O2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one KMgP2(HO2)4 framework. In the KMgP2(HO2)4 framework, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.88 Å. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.89 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 0.98 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. 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 (1.54 Å) H–O bond length. 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom.
DOI: 10.17188/1283378
title: Materials Data on Li3Nd3(TeO6)2 by Materials Project

description: Li3Nd3(TeO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.95 Å. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.58 Å) Nd–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nd3+, and one Te6+ atom.
DOI: 10.17188/1283382
title: Materials Data on BaSrCuCO4 (SG:1) 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: 10.17188/1283385
title: Materials Data on Na2Al2Si3(HO3)4 (SG:1) 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: 10.17188/1283389
title: Materials Data on Sb2H10C3NCl9 by Materials Project

description: CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1283392
title: Materials Data on K2YbSn(PO4)3 by Materials Project

description: K2YbSn(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.99 Å) and three longer (3.20 Å) K–O bond lengths. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.26 Å) Yb–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YbO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1283393
title: Materials Data on B3H60C16(NO)12 by Materials Project

description: (BH12(CO)4)3(CN3H6)4 crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of four guanidinium molecules and three BH12(CO)4 clusters. In each BH12(CO)4 cluster, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent CH3O tetrahedra. All B–O bond lengths are 1.49 Å. C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 120 degrees geometry to one B and one C atom.