cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285350
title: Materials Data on SiBHC3NCl2 by Materials Project

description: BSiC3NHCl2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BSiC3NHCl2 ribbons oriented in the (0, 0, 1) direction. B3+ is bonded to two equivalent N3- and two Cl1- atoms to form edge-sharing BN2Cl2 tetrahedra. There is one shorter (1.60 Å) and one longer (1.61 Å) B–N bond length. There is one shorter (1.79 Å) and one longer (1.88 Å) B–Cl bond length. Si4+ is bonded in a 1-coordinate geometry to three C1- and one N3- atom. There is two shorter (1.91 Å) and one longer (1.97 Å) Si–C bond length. The Si–N bond length is 1.84 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and two C1- atoms. There is one shorter (1.33 Å) and one longer (1.42 Å) C–C bond length. In the second C1- site, C1- is bonded in a 3-coordinate geometry to one Si4+ and two C1- atoms. The C–C bond length is 1.29 Å. In the third C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. N3- is bonded to two equivalent B3+, one Si4+, and one H1+ atom to form distorted edge-sharing NSiB2H tetrahedra. The N–H bond length is 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1285351
title: Materials Data on H24PtC8(NF3)2 by Materials Project

description: PtF6(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two PtF6 clusters. In each PtF6 cluster, Pt2- is bonded in an octahedral geometry to six equivalent F1- atoms. All Pt–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Pt2- atom.
DOI: 10.17188/1285352
title: Materials Data on PH12C2N6O3F by Materials Project

description: (CN3H6)2PO3F is Magnesium tetraboride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four fluorophosphoric acid molecules and eight guanidinium molecules.
DOI: 10.17188/1285353
title: Materials Data on DyH9C5(NO4)2 by Materials Project

description: DyC5H9(NO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.45 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.26 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five 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 C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom.
DOI: 10.17188/1285357
title: Materials Data on K4ErP6H6ClO21 by Materials Project

description: K4ErP6H6O21Cl crystallizes in the hexagonal P6_3/m 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 seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.80–3.16 Å. The K–Cl bond length is 3.04 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 3.20 Å. Both K–Cl bond lengths are 3.07 Å. Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.39 Å) and three longer (2.48 Å) Er–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 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 distorted single-bond geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Er3+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent P5+ atoms. Cl1- is bonded to five K1+ atoms to form corner-sharing ClK5 trigonal bipyramids.
DOI: 10.17188/1285358
title: Materials Data on H2C3(N2Cl)2 by Materials Project

description: C3H2(N2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight C3H2(N2Cl)2 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.72 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–Cl bond length is 1.73 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 bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a water-like geometry to two C4+ atoms. There are two 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1285359
title: Materials Data on RbTeHOF4 by Materials Project

description: RbHTeOF4 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 in a 10-coordinate geometry to two O2- and eight F1- atoms. There are one shorter (2.99 Å) and one longer (3.33 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.84–3.40 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Rb–O bond length is 2.98 Å. There are a spread of Rb–F bond distances ranging from 2.90–3.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted 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 1.01 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.11 Å. In the second Te4+ site, Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.01–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one H1+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one H1+, and one Te4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Rb1+ and one Te4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Te4+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Te4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to two Rb1+ and one Te4+ atom.
DOI: 10.17188/1285360
title: Materials Data on Sb4H2SO10 by Materials Project

description: Sb4H2SO10 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.30 Å. In the second Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.29 Å. In the third Sb5+ site, Sb5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.52 Å. In the fourth Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.27 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. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sb5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sb5+ and one H1+ atom.
DOI: 10.17188/1285361
title: Materials Data on U2CuAs2(HO)24 by Materials Project

description: U2CuAs2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuAs2(HO2)8 framework. In the U2CuAs2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.51 Å) Cu–O bond lengths. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1285362
title: Materials Data on NaCa2Al4H8C4ClO20 by Materials Project

description: (NaCa2Al4H8(CO5)4)2Cl2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one NaCa2Al4H8(CO5)4 framework. In the NaCa2Al4H8(CO5)4 framework, Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.47 Å. Ca2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one C4+ atom.
DOI: 10.17188/1285363
title: Materials Data on K2BiH5(CO2)5 by Materials Project

description: K2BiH5(CO2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.12 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.51–2.74 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom.
DOI: 10.17188/1285364
title: Materials Data on Ti by Materials Project

description: Ti is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Ti atoms to form a mixture of corner, edge, and face-sharing TiTi12 cuboctahedra. All Ti–Ti bond lengths are 2.91 Å.
DOI: 10.17188/1285365
title: Materials Data on HgTe3H12C4N by Materials Project

description: HgTe3N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and two HgTe3 clusters. In each HgTe3 cluster, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Te2- atoms to form a mixture of distorted corner and edge-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.79–3.04 Å. In the second Hg2+ site, Hg2+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing HgTe4 tetrahedra. There are a spread of Hg–Te bond distances ranging from 2.80–3.03 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in an L-shaped geometry to two Hg2+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Hg2+ and one Te2- atom. The Te–Te bond length is 2.80 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Hg2+ and one Te2- atom. The Te–Te bond length is 2.79 Å. In the fifth Te2- site, Te2- is bonded in a distorted water-like geometry to two Te2- atoms. The Te–Te bond length is 2.78 Å. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to one Hg2+ and one Te2- atom.
DOI: 10.17188/1285366
title: Materials Data on Sb3P2H6C2NO9 by Materials Project

description: (CH3)2Sb3P2NO9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four methane molecules and one Sb3P2NO9 sheet oriented in the (0, 0, 1) direction. In the Sb3P2NO9 sheet, there are three inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.51 Å. In the second Sb1- site, Sb1- is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.45 Å. In the third Sb1- site, Sb1- is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.94–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. N3- is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of N–O bond distances ranging from 2.86–3.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb1- and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Sb1- and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb1-, one P5+, and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb1- and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb1- atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb1- and two equivalent N3- atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb1- and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sb1- and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb1-, one P5+, and one N3- atom.
DOI: 10.17188/1285367
title: Materials Data on SbH3C2(O2F3)2 by Materials Project

description: CHO2CSbH2(OF3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four formic acid molecules and four CSbH2(OF3)2 clusters. In each CSbH2(OF3)2 cluster, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1285369
title: Materials Data on La5Mn6O18 (SG:2) 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