Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic bonding”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on B11H9C(Br3O2)2 by Materials Project

B5C(BBr)6H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four bromoborane molecules, four hydrogen tetrahydrate molecules, and four B5C clusters. In each B5C cluster, there are five inequivalent B+0.82+ sites. In the first B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the second B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.57 Å. In the third B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.62 Å. In the fourth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.63 Å. In the fifth B+0.82+ site, B+0.82+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.59 Å. C4- is bonded in a 5-coordinate geometry to five B+0.82+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH5O6 by Materials Project

H5TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two H5TeO6 sheets oriented in the (0, 1, 0) direction. there are five 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted 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 distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth 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. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.94 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Te–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the second O site, O is bonded in a single-bond geometry to one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two H and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As24S25 by Materials Project

AsAs15S17(SAs)8 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one arsenic molecule; three SAs clusters; and one As15S17 ribbon oriented in the (1, 0, 0) direction. In one of the SAs clusters, there are two inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. In the second As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.12 Å) and one longer (2.37 Å) As–S bond lengths. In the third As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.32 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In one of the SAs clusters, there are three inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.26 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+2.08+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the As15S17 ribbon, there are fifteen inequivalent As+2.08+ sites. In the first As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.43 Å) As–S bond lengths. In the second As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.25 Å. In the third As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.32 Å. In the fourth As+2.08+ site, As+2.08+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.07–3.00 Å. In the fifth As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the sixth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.29 Å. In the seventh As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.71 Å) As–S bond lengths. In the eighth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) As–S bond lengths. In the ninth As+2.08+ site, As+2.08+ is bonded in a distorted water-like geometry to two S2- atoms. There are one shorter (2.30 Å) and one longer (2.38 Å) As–S bond lengths. In the tenth As+2.08+ site, As+2.08+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.81 Å. In the eleventh As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.39 Å) and one longer (2.45 Å) As–S bond lengths. In the twelfth As+2.08+ site, As+2.08+ is bonded in a distorted L-shaped geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.54 Å) As–S bond lengths. In the thirteenth As+2.08+ site, As+2.08+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the fourteenth As+2.08+ site, As+2.08+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) As–S bond lengths. In the fifteenth As+2.08+ site, As+2.08+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.18 Å) and one longer (2.29 Å) As–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in an L-shaped geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one As+2.08+ and one S2- atom. The S–S bond length is 2.10 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to two As+2.08+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two As+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two As+2.08+ and one S2- atom. The S–S bond length is 2.07 Å. In the ninth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom. In the tenth S2- site, S2- is bonded in a single-bond geometry to one As+2.08+ atom. In the eleventh S2- site, S2- is bonded in a bent 120 degrees geometry to two As+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three As+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two As+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to one As+2.08+ and one S2- atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two As+2.08+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one As+2.08+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeMo6C8(NO10)2 by Materials Project

Fe(Mo3O10)2(C4N)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four C4N clusters and two Fe(Mo3O10)2 sheets oriented in the (1, 0, 0) direction. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.51 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.77 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.77 Å. N3- is bonded in a 2-coordinate geometry to four C1+ atoms. In each Fe(Mo3O10)2 sheet, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.11 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.09 Å. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.02 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAs7PS7Br by Materials Project

CuAs4S4BrAs3PS3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four As3PS3 clusters and two CuAs4S4Br ribbons oriented in the (0, 0, 1) direction. In each As3PS3 cluster, there are three inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the second As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the third As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In each CuAs4S4Br ribbon, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one Br1- atom. There are one shorter (2.36 Å) and one longer (2.38 Å) Cu–S bond lengths. The Cu–Br bond length is 2.53 Å. There are four inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. In the second As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. In the third As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) As–S bond lengths. In the fourth As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. Br1- is bonded in a single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuAs7PS7Cl by Materials Project

CuAs4S4ClAs3PS3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four As3PS3 clusters and two CuAs4S4Cl ribbons oriented in the (0, 0, 1) direction. In each As3PS3 cluster, there are three inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the second As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. In the third As+1.29+ site, As+1.29+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.27 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.09–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one As+1.29+ and one P5+ atom. In each CuAs4S4Cl ribbon, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to two S2- and one Cl1- atom. There are one shorter (2.36 Å) and one longer (2.40 Å) Cu–S bond lengths. The Cu–Cl bond length is 2.38 Å. There are four inequivalent As+1.29+ sites. In the first As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.30 Å) As–S bond lengths. In the second As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the third As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) As–S bond lengths. In the fourth As+1.29+ site, As+1.29+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.25 Å) and one longer (2.32 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+1.29+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two As+1.29+ atoms. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InC4Br7N4 by Materials Project

InBr6C4N4Br crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four C4N4Br clusters and four InBr6 clusters. In each C4N4Br cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.32 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Br1- atom. The N–Br bond length is 3.40 Å. Br1- is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. In each InBr6 cluster, In3+ is bonded in an octahedral geometry to six Br1- atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) In–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C4SO2 by Materials Project

C2S(CO)2C4SO2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four dimethyl sulfide molecules, eight formaldehyde molecules, and four C4SO2 clusters. In each C4SO2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. S2- is bonded in a 4-coordinate geometry to two C+1.50+ and two O2- atoms. There are one shorter (3.08 Å) and one longer (3.41 Å) S–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(IO8)2 by Materials Project

MgO6(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;dihydroxide;tetrahydrate molecules and two O5I clusters. In each O5I cluster, there are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.90 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) O–I bond lengths. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5ClO4 by Materials Project

(H2)2HClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.67 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5IO6 by Materials Project

H5IO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one H5IO6 sheet oriented in the (0, 0, 1) direction. there are twenty 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 linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the fifth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the 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 tenth 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 eleventh 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 twelfth 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 thirteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 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 single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the seventeenth 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 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 one O atom. The H–O bond length is 0.99 Å. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.53 Å) H–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the second O site, O is bonded in a 3-coordinate geometry to two H and one I atom. The O–I bond length is 2.00 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.96 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.91 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.86 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.96 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two H and one I atom. The O–I bond length is 1.92 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.99 Å. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two H and one I atom. The O–I bond length is 1.98 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.85 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.82 Å. In the twentieth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.89 Å. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two H and one I atom. The O–I bond length is 2.00 Å. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.89 Å. There are four inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms. In the third I site, I is bonded in an octahedral geometry to six O atoms. In the fourth I site, I is bonded in an octahedral geometry to six O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaB5IO11 by Materials Project

LaB5O9O2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four O2I clusters and two LaB5O9 sheets oriented in the (0, 1, 0) direction. In each O2I cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a distorted water-like geometry to two O2- atoms. In each LaB5O9 sheet, La2+ is bonded in a 1-coordinate geometry to one O2- atom. The La–O bond length is 2.17 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2C4Br3N by Materials Project

Ag2Br3C4N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four C4N clusters and two Ag2Br3 ribbons oriented in the (1, 0, 0) direction. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.57 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.69 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each Ag2Br3 ribbon, Ag1+ is bonded to four Br1- atoms to form a mixture of distorted edge and corner-sharing AgBr4 tetrahedra. There are a spread of Ag–Br bond distances ranging from 2.58–2.93 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ag1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH12S2NO12 by Materials Project

LaH4SO6NH2O2(H2O)2H2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight water molecules; four H2SO2 clusters; and four LaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each H2SO2 cluster, 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 S2+ atom. The H–S bond length is 1.38 Å. S2+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.68 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2+ atom. In each LaH4SO6 ribbon, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.06–2.71 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2C(OCl2)3(HSeOCl)2(SeCl3)2Cl2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two molecular chlorine molecules; four HSeOCl clusters; four SeCl3 clusters; and one Ti2C(OCl2)3 sheet oriented in the (0, 1, 0) direction. In each HSeOCl cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.83 Å. The Se–Cl bond length is 2.50 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Se3+ atom. In each SeCl3 cluster, Se3+ is bonded in a single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. The Cl–Cl bond length is 2.30 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Se3+ and one Cl1- atom. The Cl–Cl bond length is 2.32 Å. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. In the Ti2C(OCl2)3 sheet, Ti4+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Ti–O bond length is 2.71 Å. There are a spread of Ti–Cl bond distances ranging from 2.15–2.47 Å. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.93 Å. There are three 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 water-like geometry to one Ti4+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B11H2CCl11 by Materials Project

B5CHCl5(BCl)4B2HCl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of sixteen chloroborane molecules, four B2HCl2 clusters, and four B5CHCl5 clusters. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.84 Å. H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.53 Å) and one longer (1.65 Å) H–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In two of the B2HCl2 clusters, there are two inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.85 Å. In the second B+1.36+ site, B+1.36+ is bonded in a single-bond geometry to one Cl1- atom. The B–Cl bond length is 1.84 Å. H is bonded in a linear geometry to two Cl1- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) H–Cl bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one B+1.36+ and one H atom. In two of the B5CHCl5 clusters, there are five inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the second B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.77 Å. In the third B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.76 Å. In the fourth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the fifth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.73 Å. The B–Cl bond length is 1.76 Å. C4- is bonded in a 1-coordinate geometry to five B+1.36+ and one H atom. The C–H bond length is 1.09 Å. H is bonded in a single-bond geometry to one C4- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In two of the B5CHCl5 clusters, there are five inequivalent B+1.36+ sites. In the first B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.73 Å. The B–Cl bond length is 1.76 Å. In the second B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. In the third B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.77 Å. In the fourth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.72 Å. The B–Cl bond length is 1.76 Å. In the fifth B+1.36+ site, B+1.36+ is bonded in a bent 120 degrees geometry to one C4- and one Cl1- atom. The B–C bond length is 1.71 Å. The B–Cl bond length is 1.76 Å. C4- is bonded in a 1-coordinate geometry to five B+1.36+ and one H atom. The C–H bond length is 1.09 Å. H is bonded in a single-bond geometry to one C4- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B+1.36+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. 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 0.98 Å. There are four inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. In the third Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.18 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.18 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. The O–H bond length is 0.98 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the eighth O site, O is bonded in a distorted water-like geometry to one H and one Te atom. The O–H bond length is 0.99 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb16O3 by Materials Project

(Rb6O)2Rb4O crystallizes in the orthorhombic F222 space group. The structure is three-dimensional and consists of eight Rb4O clusters and one Rb6O framework. In each Rb4O cluster, there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.63 Å. In the second Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.64 Å. O is bonded in a rectangular see-saw-like geometry to four Rb atoms. In the Rb6O framework, there are nine inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted square co-planar geometry to four equivalent Rb atoms. All Rb–Rb bond lengths are 4.90 Å. In the second Rb site, Rb is bonded in a 4-coordinate geometry to eight Rb atoms. There are four shorter (4.94 Å) and four longer (5.12 Å) Rb–Rb bond lengths. In the third Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.82 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.89 Å. In the fifth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.76 Å. In the sixth Rb site, Rb is bonded in a single-bond geometry to one Rb and one O atom. The Rb–O bond length is 2.68 Å. In the seventh Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.77 Å. In the eighth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.84 Å. In the ninth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Rb atoms. In the second O site, O is bonded in a trigonal bipyramidal geometry to five Rb atoms.

36 MATERIALS SCIENCE↗