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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four S clusters. there are eighteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the second S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.07 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the ninth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the tenth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eleventh S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms. In the fourteenth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifteenth S site, S is bonded in a water-like geometry to two S atoms. In the sixteenth S site, S is bonded in a water-like geometry to two S atoms. In the seventeenth S site, S is bonded in a water-like geometry to two S atoms. In the eighteenth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5BrO2 by Materials Project

(H2O)2HBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one (H2O)2HBr sheet oriented in the (-1, 2, 0) direction. there are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.18 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.02 Å. The H–Br bond length is 2.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.15 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.17 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.03 Å. The H–Br bond length is 2.09 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.17 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.23 Å. In the tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.20 Å. In the thirteenth 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 fourteenth 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 fifteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the sixteenth 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 seventeenth 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 eighteenth 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 nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.00 Å. The H–Br bond length is 2.26 Å. In the twentieth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.26 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to three H1+ atoms. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb3XeF23 by Materials Project

XeF5MgSb3F18 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four XeF5 clusters and one MgSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. All Xe–F bond lengths are 1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the MgSb3F18 framework, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are two shorter (2.02 Å) and four longer (2.04 Å) Mg–F bond lengths. In the second Mg site, Mg is bonded to six F atoms to form MgF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–26°. There are a spread of Mg–F bond distances ranging from 2.02–2.04 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Sb–F bond distances ranging from 1.88–1.98 Å. In the third Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two MgF6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are eighteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a linear geometry to one Mg and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Mg and one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CuP4H18N4O15 by Materials Project

Na(H2O)3NaCuP4H12(NO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of two Na(H2O)3 ribbons oriented in the (1, 0, 0) direction and one NaCuP4H12(NO3)4 framework. In each Na(H2O)3 ribbon, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.45 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 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 0.98 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the NaCuP4H12(NO3)4 framework, Na1+ is bonded to seven O2- atoms to form NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with two equivalent PN2O2 tetrahedra, and a faceface with one CuO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.50–2.68 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four PN2O2 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are four shorter (1.98 Å) and one longer (2.37 Å) Cu–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid, a cornercorner with one CuO5 square pyramid, and corners with two equivalent PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.67 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CuO5 square pyramid and corners with two equivalent PN2O2 tetrahedra. There is one shorter (1.66 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.05 Å. There are six 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Signatures of the Bromine Atom and Open-Shell Spin Coupling in the X-ray Spectrum of the Bromobenzene Cation

Tabletop X-ray spectroscopy measurements at the carbon K-edge complemented by ab initio calculations are used to investigate the influence of the bromine atom on the carbon core–valence transitions in the bromobenzene cation (BrBz + ). The electronic ground state of the cation is prepared by resonance-enhanced two-photon ionization of neutral bromobenzene (BrBz) and probed by X-rays produced by high-harmonic generation (HHG). Replacing one of the hydrogen atoms in benzene with a bromine atom shifts the transition from the 1s C* orbital of the carbon atom (C*) bonded to bromine by ~1 eV to higher energy in the X-ray spectrum compared to the other carbon atoms (C). Moreover, in BrBz + , the X-ray spectrum is dominated by two relatively intense transitions, 1s C →π* and 1s C* →σ*(C*–Br), where the second transition is enhanced relative to the neutral BrBz. In addition, a doublet peak shape for these two transitions is observed in the experiment. The 1s C →π* doublet peak shape arises due to the spin coupling of the unpaired electron in the partially vacant π orbital (from ionization) with the two other unpaired electrons resulting from the transition from the 1s C core orbital to the fully vacant π* orbitals. Here, the 1s C* →σ* doublet peak shape results from several transitions involving σ* and vibrational C*–Br mode activations following the UV ionization, which demonstrates the impact of the C*–Br bond length on the core–valence transition as well as on the relaxation geometry of BrBz + .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on CoH4C4(NCl2)2 by Materials Project

Co(HCl)4(C2N)2 is Cotunnite structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ch3nc molecules and four Co(HCl)4 clusters. In each Co(HCl)4 cluster, Co2+ is bonded in a 5-coordinate geometry to one H1+ and four Cl1- atoms. The Co–H bond length is 1.48 Å. There are a spread of Co–Cl bond distances ranging from 2.20–2.48 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to one Co2+ and one Cl1- atom. The H–Cl bond length is 1.84 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Co2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Co2+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Co2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgCN2Cl2O by Materials Project

HgCN2OCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four HgCN2OCl2 clusters. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted linear geometry to two Cl1- atoms. Both Hg–Cl bond lengths are 2.30 Å. C4+ is bonded in a linear geometry to one N1- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted linear geometry to one C4+ and one N1- atom. The N–N bond length is 1.23 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one N1- and one Cl1- atom. The N–Cl bond length is 3.33 Å. O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one N1- atom. In two of the HgCN2OCl2 clusters, Hg2+ is bonded in a distorted T-shaped geometry to one O2- and two Cl1- atoms. The Hg–O bond length is 3.06 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Hg–Cl bond lengths. C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.39 Å. The C–O bond length is 1.20 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. O2- is bonded in a single-bond geometry to one Hg2+ and one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Mn12P7 by Materials Project

Tm2Mn12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six P atoms. All Tm–P bond lengths are 2.82 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six P atoms. All Tm–P bond lengths are 2.83 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.30–2.36 Å. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the fifth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the sixth Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the seventh Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the eighth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the ninth Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.33 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.56 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Tm and seven Mn atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH8SO8 by Materials Project

FeH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two FeH8SO8 ribbons oriented in the (1, 0, 1) direction. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. There are eight 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 0.98 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 0.98 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsC8I4N3OF by Materials Project

OsC8N3OI4F crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of two OsC8N3OI4F ribbons oriented in the (0, 0, 1) direction. Os2- is bonded in a distorted linear geometry to one N3-, four I1-, and one F1- atom. The Os–N bond length is 1.76 Å. There are two shorter (2.69 Å) and two longer (2.80 Å) Os–I bond lengths. The Os–F bond length is 1.95 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–C bond length is 1.24 Å. The C–N bond length is 1.26 Å. In the second C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the third C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.64 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.65 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted linear geometry to one C+2.25+ and one I1- atom. The C–I bond length is 1.96 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one C+2.25+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.25 Å. In the eighth C+2.25+ site, C+2.25+ is bonded in a bent 150 degrees geometry to one C+2.25+ and one I1- atom. The C–I bond length is 1.99 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two C+2.25+ atoms. In the second N3- site, N3- is bonded in a linear geometry to one Os2- and one O2- atom. The N–O bond length is 1.18 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four C+2.25+ and one I1- atom. The N–I bond length is 3.47 Å. O2- is bonded in a single-bond geometry to one N3- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Os2-, one C+2.25+, one N3-, and one F1- atom. The I–F bond length is 3.14 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Os2- and one C+2.25+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to one Os2- atom. F1- is bonded in a single-bond geometry to one Os2- and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zn7Sn7H24(S13O6)2 by Materials Project

Na10Zn7Sn7H24(S13O6)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.89 Å. All Na–O bond lengths are 2.77 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are a spread of Na–S bond distances ranging from 2.88–3.00 Å. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are one shorter (2.89 Å) and two longer (2.92 Å) Na–S bond lengths. There are one shorter (2.73 Å) and two longer (2.75 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.95 Å. All Na–O bond lengths are 2.70 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the second Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. In the third Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.31–2.47 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with four ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. In the second Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.53 Å. In the third Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. All Sn–S bond lengths are 2.42 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four Zn atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the third S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the sixth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the seventh S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the eighth S site, S is bonded in a tetrahedral geometry to three equivalent Zn and one Sn atom. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the tenth S site, S is bonded in a trigonal non-coplanar geometry to one Na and two Sn atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12Pd(I2N)4 by Materials Project

PdN4H12(I)8 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydriodic acid molecules, four I clusters, and two PdN4H12 clusters. In two of the I clusters, there are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one I1- atom. The I–I bond length is 3.18 Å. In the second I1- site, I1- is bonded in a linear geometry to two I1- atoms. The I–I bond length is 2.84 Å. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In two of the I clusters, there are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 2.96 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.96 Å. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two I1- atoms. The I–I bond length is 3.26 Å. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one I1- atom. In each PdN4H12 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four N+1.50- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Pd–N bond lengths. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4Se5 by Materials Project

P4Se5 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four P4Se5 clusters. there are four inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a single-bond geometry to one Se2- atom. The P–Se bond length is 2.23 Å. In the second P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) P–Se bond lengths. In the third P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.14 Å) and two longer (2.30 Å) P–Se bond lengths. In the fourth P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.28–2.32 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one P+2.50+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fifth Se2- site, Se2- is bonded in an L-shaped geometry to two P+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH20C12S2(NO4)2 by Materials Project

NiC4H4(SO2)2(C3NH6)2(CO)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules, four trimethylamine molecules, four water molecules, and two NiC4H4(SO2)2 clusters. In each NiC4H4(SO2)2 cluster, Ni2+ is bonded in an octahedral geometry to two equivalent S2- and four O2- atoms. Both Ni–S bond lengths are 2.49 Å. There are two shorter (2.13 Å) and two longer (2.15 Å) Ni–O bond lengths. There are two inequivalent C+0.33+ sites. In the first C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.67 Å. In the second C+0.33+ site, C+0.33+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in an L-shaped geometry to one Ni2+ and one C+0.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one C+0.33+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2S by Materials Project

SU2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SU2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent U sites. In the first U site, U is bonded in a distorted single-bond geometry to one U and two S atoms. The U–U bond length is 2.44 Å. Both U–S bond lengths are 2.72 Å. In the second U site, U is bonded in a distorted single-bond geometry to one U and two S atoms. The U–U bond length is 2.44 Å. Both U–S bond lengths are 2.72 Å. In the third U site, U is bonded in a distorted single-bond geometry to two S atoms. Both U–S bond lengths are 2.72 Å. In the fourth U site, U is bonded in a 1-coordinate geometry to two U and two S atoms. Both U–S bond lengths are 2.72 Å. There are two inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four U atoms. In the second S site, S is bonded in a square co-planar geometry to four U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAs(XeF4)3 by Materials Project

LiAs(XeF4)3 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two LiAs(XeF4)3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.10 Å) Xe–F bond lengths. Li is bonded to six F atoms to form LiF6 octahedra that share a cornercorner with one AsF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. As is bonded to six F atoms to form AsF6 octahedra that share a cornercorner with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of As–F bond distances ranging from 1.77–1.82 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the sixth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Li atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Li and one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a single-bond geometry to one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H8O5)2 by Materials Project

Ca(H8O5)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ca(H8O5)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to one H and eight O atoms. The Ca–H bond length is 2.42 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.60 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the twentieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the twenty-sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the twenty-seventh H site, H is bonded in a distorted single-bond geometry to one Ca and one O atom. The H–O bond length is 1.01 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirtieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the thirty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.50 Å. In the nineteenth O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two H and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PCl5 by Materials Project

PCl5 is Iron carbide-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PCl6 clusters and one P2Cl9 sheet oriented in the (0, 0, 1) direction. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. All P–Cl bond lengths are 2.17 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the P2Cl9 sheet, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.36 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.50 Å. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Cl1- atoms.

36 MATERIALS SCIENCE↗