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DOE OSTI2020

Materials Data on Cs4CO4 by Materials Project

Cs4CO4 is alpha Po structured and crystallizes in the trigonal R3 space group. The structure is zero-dimensional and consists of three Cs4CO4 clusters. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–2.85 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.80 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si2H2O3 is alpha oxygen structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si2H2O3 clusters. there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.87 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.92 Å. In the third Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.72–1.86 Å. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.89 Å. In the fifth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.76–1.92 Å. In the sixth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.85 Å. In the seventh Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–2.10 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.13 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.85 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.85 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 1.01 Å. In the fourth 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 fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 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 single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the tenth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeBr4 by Materials Project

SeBr4 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four SeBr4 clusters. there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are a spread of Se–Br bond distances ranging from 2.40–3.00 Å. In the second Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are three shorter (2.40 Å) and three longer (2.97 Å) Se–Br bond lengths. There are six inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. In the third Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.50+ site, Br+0.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. In the fifth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8C24(SO7)3 by Materials Project

Co3C10O9Co5C14(SO4)3 is alpha La structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Co3C10O9 clusters and four Co5C14(SO4)3 clusters. In each Co3C10O9 cluster, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.92 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. There are ten inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 3-coordinate geometry to three Co2+ atoms. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Co5C14(SO4)3 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.78–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the fourth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.88 Å. The Co–S bond length is 2.34 Å. In the fifth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.89 Å. The Co–S bond length is 2.34 Å. There are fourteen inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to one Co2+ and two S2- atoms. Both C–S bond lengths are 1.74 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to two Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a 1-coordinate geometry to two Co2+ and one S2- atom. The C–S bond length is 1.75 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH6SN3 by Materials Project

PN3H6S is alpha Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PN3H6S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N3- and one S2- atom. There is two shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. The P–S bond length is 1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3SNO3 by Materials Project

NH3SO3 is alpha Np structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NH3SO3 clusters. N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. All N–H bond lengths are 1.04 Å. The N–S bond length is 1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are three 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 single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoF4 by Materials Project

CoF4 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two CoF4 clusters. Co4+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Co–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiF4 by Materials Project

NiF4 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two NiF4 clusters. Ni4+ is bonded in a square co-planar geometry to four F1- atoms. All Ni–F bond lengths are 1.75 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(ClO)2 by Materials Project

CuO2Cl2 is alpha Po structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of two CuO2Cl2 clusters. Cu is bonded in a square co-planar geometry to two equivalent O and two equivalent Cl atoms. Both Cu–O bond lengths are 1.77 Å. Both Cu–Cl bond lengths are 2.19 Å. O is bonded in a single-bond geometry to one Cu atom. Cl is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeO2F7 by Materials Project

XeSbO2F7 is alpha Po structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one XeSbO2F7 cluster. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Xe–O bond length. There are a spread of Xe–F bond distances ranging from 2.03–2.65 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. Both Xe–O bond lengths are 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.03–2.64 Å. In the third Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. Both Xe–O bond lengths are 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.03–2.66 Å. In the fourth Xe site, Xe is bonded in a 6-coordinate geometry to two O and four F atoms. Both Xe–O bond lengths are 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.04–2.67 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There is three shorter (1.90 Å) and three longer (1.96 Å) Sb–F bond length. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. In the fourth Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. In the third O site, O is bonded in a single-bond geometry to one Xe atom. In the fourth O site, O is bonded in a single-bond geometry to one Xe atom. In the fifth O site, O is bonded in a single-bond geometry to one Xe atom. In the sixth O site, O is bonded in a single-bond geometry to one Xe atom. In the seventh O site, O is bonded in a single-bond geometry to one Xe atom. In the eighth O site, O is bonded in a single-bond geometry to one Xe atom. There are twenty-eight inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to 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 single-bond geometry to one Xe and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to 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 single-bond geometry to 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 single-bond geometry to 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. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the twentieth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the twenty-second F site, F is bonded in a distorted single-bond geometry to one Xe and one Sb atom. In the twenty-third F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the twenty-fourth F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the twenty-fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-eighth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2LiTe2 by Materials Project

K2LiTe2 is alpha Po structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one K2LiTe2 cluster. K1+ is bonded in a single-bond geometry to one Te+1.50- atom. The K–Te bond length is 3.07 Å. Li1+ is bonded in a linear geometry to two equivalent Te+1.50- atoms. Both Li–Te bond lengths are 2.60 Å. Te+1.50- is bonded in a linear geometry to one K1+ and one Li1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcC5IO5 by Materials Project

TcC5O5I is alpha U structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four TcC5O5I clusters. Tc1- is bonded in a distorted square pyramidal geometry to five C+2.40+ and one I1- atom. There is one shorter (1.94 Å) and four longer (2.01 Å) Tc–C bond length. The Tc–I bond length is 2.86 Å. There are two inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. I1- is bonded in a single-bond geometry to one Tc1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnCl3O4 by Materials Project

SnO4Cl3 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnO4Cl3 clusters. Sn is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–Cl bond distances ranging from 2.34–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Sn and one O atom. The O–O bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one Sn atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.22 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSCl by Materials Project

PdSCl is alpha U structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two PdSCl clusters. there are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two S1- and two Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Pd–Cl bond lengths. In the third Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.41 Å. In the fourth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to two equivalent S1- and two equivalent Cl1- atoms. Both Pd–S bond lengths are 2.31 Å. Both Pd–Cl bond lengths are 2.42 Å. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.14 Å. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Pd2+ and one S1- atom. The S–S bond length is 2.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Pd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S4N5F by Materials Project

N5S4F is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four N5S4F clusters. In two of the N5S4F clusters, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.73 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.72 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+1.80+ and one F1- atom. The S–F bond length is 1.73 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. F1- is bonded in a single-bond geometry to one S2- atom. In two of the N5S4F clusters, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.73 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.74 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+1.80+ and one F1- atom. The S–F bond length is 1.70 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6RuN3Cl3O by Materials Project

RuN3H6OCl3 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RuN3H6OCl3 clusters. Ru2+ is bonded in an octahedral geometry to three N1- and three Cl1- atoms. There are a spread of Ru–N bond distances ranging from 1.74–2.14 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.42 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ 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 N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one N1- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

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. there are nine inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.04 Å) and one longer (2.09 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 (2.07 Å) and one longer (2.08 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. 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 2.06 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.09 Å. In the eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth 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 two S clusters. there are nine 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. The S–S bond length is 2.07 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. In the fifth 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 sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.08 Å. In the seventh 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 eighth S site, S is bonded in a water-like geometry to two S atoms. In the ninth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗