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DOE OSTI2020

Materials Data on S2XeNO4F3 by Materials Project

XeNS2O4F3 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeNS2O4F3 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.28 Å. The Xe–F bond length is 2.07 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. Both N–S bond lengths are 1.65 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.60 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.43 Å. The S–F bond length is 1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are three 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 S atom. In the third F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSCl6O by Materials Project

TiSOCl6 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing TiCl5O octahedra. The Ti–O bond length is 2.34 Å. There are a spread of Ti–Cl bond distances ranging from 2.21–2.49 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) S–Cl bond lengths. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight S clusters. there are eleven inequivalent S sites. In the first 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 second 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 third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.09 Å) S–S bond lengths. In the fourth 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 fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.08 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) S–S bond lengths. In the ninth S site, S is bonded in a water-like geometry to two S atoms. In the tenth S site, S is bonded in a water-like geometry to two S atoms. In the eleventh S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight S clusters. In four of the S clusters, there are thirteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.00 Å) and one longer (2.12 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.00 Å) and one longer (2.18 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the fourth 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 fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.11 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. 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. In the tenth S site, S is bonded in a water-like geometry to two S atoms. In the eleventh S site, S is bonded in a water-like geometry to two S atoms. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms. In four of the S clusters, there are thirteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.99 Å) and one longer (2.13 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the third 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 fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. 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. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.99 Å) and one longer (2.19 Å) S–S bond lengths. In the ninth S site, S is bonded in a water-like geometry to two S atoms. 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. The S–S bond length is 2.12 Å. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H9O4Br is alpha U structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two H9O4Br clusters. there are eighteen 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 2.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. 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 1.00 Å. The H–Br bond length is 2.21 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the fifteenth 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 sixteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. 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- and one Br1- atom. The H–O bond length is 0.99 Å. The H–Br bond length is 2.26 Å. 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 distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two H1+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9Se2O9 by Materials Project

Fe3C9Se2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9Se2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There is one shorter (1.77 Å) and two longer (1.81 Å) Fe–C bond length. Both Fe–Se bond lengths are 2.39 Å. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 trigonal bipyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.80 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Fe–Se bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.38 Å) and one longer (2.39 Å) Fe–Se bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.17 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12(IN)4 by Materials Project

CuH12(NI)4 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuH12(NI)4 clusters. Cu2+ is bonded in a square co-planar geometry to four equivalent N+2.50- and two equivalent I1- atoms. All Cu–N bond lengths are 2.04 Å. Both Cu–I bond lengths are 3.27 Å. N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one I1- atom. The I–I bond length is 3.34 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu2+ and one I1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReF7 by Materials Project

ReF7 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReF7 clusters. Re7+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Re–F bond distances ranging from 1.85–1.90 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReNCl4O3 by Materials Project

ReNO3Cl4 is alpha Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReNO3Cl4 clusters. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.29–2.93 Å. N5+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. Both Re–O bond lengths are 1.72 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.61 Å. N5+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrC5SO7 by Materials Project

CrC5SO7 is alpha-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight CrC5SO7 clusters. Cr3+ is bonded in an octahedral geometry to five C+2.60+ and one S2- atom. There are a spread of Cr–C bond distances ranging from 1.91–1.94 Å. The Cr–S bond length is 2.25 Å. There are five inequivalent C+2.60+ sites. In the first C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.60+ site, C+2.60+ is bonded in a distorted single-bond geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.60+ site, C+2.60+ is bonded in a linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+2.60+ site, C+2.60+ is bonded in a distorted linear geometry to one Cr3+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3C9S2O9 by Materials Project

Fe3C9S2O9 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Fe3C9S2O9 clusters. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 trigonal bipyramids. There is two shorter (1.78 Å) and one longer (1.81 Å) Fe–C bond length. There are one shorter (2.28 Å) and one longer (2.30 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.26 Å) and one longer (2.27 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to three C+1.44+ and two S2- atoms to form distorted edge-sharing FeC3S2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.78–1.83 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Fe–S bond lengths. There are nine inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.44+ site, C+1.44+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the eighth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.44+ site, C+1.44+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on POs6C18ClO18 by Materials Project

Os6C18PO18Cl is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os6C18PO18Cl clusters. there are six inequivalent Os+1.33- sites. In the first Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.33 Å. In the second Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.37 Å. In the third Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–P bond length is 2.32 Å. In the fourth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.89–1.94 Å. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.53 Å. In the fifth Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.35 Å. In the sixth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Os–C bond length. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.52 Å. There are eighteen inequivalent C+2.22+ sites. In the first C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. P5+ is bonded in a 6-coordinate geometry to six Os+1.33- atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. Cl1- is bonded in an L-shaped geometry to two Os+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4S5 by Materials Project

P4S5 is alpha U structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two P4S5 clusters. there are four inequivalent P+2.50+ sites. In the first P+2.50+ site, P+2.50+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) P–S bond lengths. In the second P+2.50+ site, P+2.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.07 Å. In the third P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.94–2.13 Å. In the fourth P+2.50+ site, P+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.13 Å) and one longer (2.16 Å) P–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+2.50+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two P+2.50+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WSCl4 by Materials Project

WSCl4 is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are three shorter (2.30 Å) and one longer (2.31 Å) W–Cl bond lengths. S2- is bonded in a distorted single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B(HO)3 by Materials Project

H3BO3 is alpha Selenium structured and crystallizes in the trigonal P3_2 space group. The structure is zero-dimensional and consists of three H3BO3 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one B3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are 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 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four 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 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(SBr)7 by Materials Project

Re3(SBr)7 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four Re3(SBr)7 clusters. Re7+ is bonded to five S2- and two Br1- atoms to form distorted face-sharing ReS5Br2 pentagonal bipyramids. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. There are one shorter (2.55 Å) and one longer (2.57 Å) Re–Br bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Re7+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Re7+, one S2-, and one Br1- atom. The S–Br bond length is 2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re7+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent S2- atoms.

36 MATERIALS SCIENCE↗