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DOE OSTI2020

Materials Data on ZnH16(IO8)2 by Materials Project

ZnH16(O8I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZnH16(O8I)2 ribbons oriented in the (-1, 1, 0) direction. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zn and two H atoms. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 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 1.94 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.75 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.74 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.75 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.75 Å) Cr–N bond length. In the eighth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–N bond length. There are seventeen inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co21(ReB3)2 by Materials Project

Co21(ReB3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Re is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Re–Co bond lengths are 2.38 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Re and three equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO3 by Materials Project

ClONO2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one ClONO2 sheet oriented in the (0, 0, 1) direction. N is bonded in a distorted single-bond geometry to one O and one Cl atom. The N–O bond length is 1.14 Å. The N–Cl bond length is 2.23 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent O and one Cl atom. Both O–O bond lengths are 1.91 Å. The O–Cl bond length is 1.87 Å. Cl is bonded in a T-shaped geometry to one N and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuGe2P3 by Materials Project

CuGe2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two CuGe2P3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P3- atoms. All Cu–P bond lengths are 2.20 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.29 Å) Cu–P bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Ge–P bond lengths. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.33–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra and corners with five GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.32–2.38 Å. In the fourth Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with eight GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.35–2.41 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the third P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the fourth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth P3- site, P3- is bonded to one Cu1+ and three Ge4+ atoms to form corner-sharing PCuGe3 tetrahedra. In the sixth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2MoC10(SeO5)2 by Materials Project

MoFe2C6(SeO3)2(CO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight formaldehyde molecules and one MoFe2C6(SeO3)2 ribbon oriented in the (1, 0, 0) direction. In the MoFe2C6(SeO3)2 ribbon, Mo2+ is bonded in a 2-coordinate geometry to two Se2- atoms. Both Mo–Se bond lengths are 2.61 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three C+1.60+ and two Se2- atoms to form distorted edge-sharing FeC3Se2 square pyramids. There are a spread of Fe–C bond distances ranging from 1.77–1.82 Å. There are one shorter (2.40 Å) and one longer (2.41 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to three C+1.60+ 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 2.41 Å. There are six inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ 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+1.60+ site, C+1.60+ 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+1.60+ site, C+1.60+ 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 fourth C+1.60+ site, C+1.60+ 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+1.60+ site, C+1.60+ 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+1.60+ site, C+1.60+ is bonded in a linear 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 2-coordinate geometry to one Mo2+ and two Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mo2+, two Fe3+, and two O2- atoms. There are one shorter (3.47 Å) and one longer (3.61 Å) Se–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NO by Materials Project

K3NO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.21 Å. There are one shorter (2.56 Å) and one longer (2.66 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.61 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.23 Å. There are one shorter (2.56 Å) and one longer (2.66 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted square co-planar geometry to two N1- and two equivalent O2- atoms. There are one shorter (3.26 Å) and one longer (3.29 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two equivalent O2- atoms. There are one shorter (3.24 Å) and one longer (3.30 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the sixth K1+ site, K1+ is bonded in a distorted T-shaped geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.14 Å. There are one shorter (2.57 Å) and one longer (2.67 Å) K–O bond lengths. In the seventh K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N1- and two equivalent O2- atoms. There are one shorter (3.29 Å) and one longer (3.30 Å) K–N bond lengths. There are one shorter (2.57 Å) and one longer (2.65 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a distorted T-shaped geometry to one N1- and two equivalent O2- atoms. The K–N bond length is 3.13 Å. There are one shorter (2.57 Å) and one longer (2.68 Å) K–O bond lengths. In the ninth K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) K–O bond lengths. In the tenth K1+ site, K1+ is bonded in a linear geometry to two equivalent O2- atoms. Both K–O bond lengths are 2.61 Å. In the eleventh K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.09 Å) and one longer (3.14 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the twelfth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. In the thirteenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. Both K–N bond lengths are 3.12 Å. Both K–O bond lengths are 2.60 Å. In the fourteenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) K–N bond lengths. Both K–O bond lengths are 2.61 Å. In the fifteenth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to two equivalent N1- and two O2- atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) K–N bond lengths. Both K–O bond lengths are 2.60 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the second N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the third N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the fourth N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. In the fifth N1- site, N1- is bonded in a 4-coordinate geometry to four K1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. In the fourth O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the fifth O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH12S2NO12 by Materials Project

InH6S2O11NH4H2O crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and one InH6S2O11 sheet oriented in the (0, 0, 1) direction. In the InH6S2O11 sheet, there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fourth S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-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 bent 120 degrees geometry to one In3+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one S2+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta11(SiSe4)2 by Materials Project

Ta11(SiSe4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.58 Å. There are one shorter (2.67 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.57 Å. There are one shorter (2.55 Å) and two longer (2.72 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.79 Å. There are two shorter (2.64 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Si and two equivalent Se atoms. Both Ta–Si bond lengths are 2.74 Å. Both Ta–Se bond lengths are 2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.81 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the second Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5P3H2O11 by Materials Project

Na5P3H2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.85 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.44 Å. There are a spread of Na–O bond distances ranging from 2.30–2.74 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–71°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. The H–H bond length is 0.75 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S(IN)2 by Materials Project

S(NI)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one S(NI)2 sheet oriented in the (1, 1, -2) direction. there are four inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.11 Å) and one longer (2.83 Å) N–I bond lengths. In the second N2+ site, N2+ is bonded in a 1-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.57 Å. There are one shorter (2.11 Å) and one longer (2.76 Å) N–I bond lengths. In the third N2+ site, N2+ is bonded in a 3-coordinate geometry to one S2- and two I1- atoms. The N–S bond length is 1.56 Å. There are one shorter (2.08 Å) and one longer (2.78 Å) N–I bond lengths. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one S2- and two I1- atoms. The N–S bond length is 1.55 Å. There are one shorter (2.08 Å) and one longer (2.75 Å) N–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two N2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two N2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2C3 by Materials Project

C3H2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four 2,3-dimethyl-1,3-butadiene molecules. there are three inequivalent C+0.67- sites. In the first C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the second C+0.67- site, C+0.67- is bonded in a distorted single-bond geometry to one C+0.67- and one H1+ atom. The C–C bond length is 1.41 Å. The C–H bond length is 1.09 Å. In the third C+0.67- site, C+0.67- is bonded in a trigonal planar geometry to three C+0.67- atoms. The C–C bond length is 1.48 Å. H1+ is bonded in a single-bond geometry to one C+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbO3 by Materials Project

Li3SbO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.16 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.98 Å. O2- is bonded to three Li1+ and one Sb3+ atom to form corner-sharing OLi3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi4Mn(PO4)6 by Materials Project

LiTi4Mn(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.30 Å. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (2.08 Å) Ti–O bond length. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. Mn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti+3.75+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti+3.75+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAlP2H4O9 by Materials Project

KAlP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one H1+ and nine O2- atoms. The K–H bond length is 2.79 Å. There are a spread of K–O bond distances ranging from 2.67–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.88 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.08 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.95 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There is three shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a 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 seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.50 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one P5+, and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLu3F10 by Materials Project

CsLu3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. All Cs–F bond lengths are 3.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.33 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.49 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of edge and corner-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.13–2.29 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Lu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Lu3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Lu3+ atoms. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Lu3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3BAsP by Materials Project

Cs3BAsP crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Cs3BAsP sheets oriented in the (0, 1, 0) direction. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- atom. The Cs–As bond length is 3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one As3- and one P3- atom. The Cs–As bond length is 3.91 Å. The Cs–P bond length is 3.59 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to two equivalent As3- and two equivalent P3- atoms. There are one shorter (3.80 Å) and one longer (3.81 Å) Cs–As bond lengths. There are one shorter (3.82 Å) and one longer (3.91 Å) Cs–P bond lengths. B3+ is bonded in a linear geometry to one As3- and one P3- atom. The B–As bond length is 1.90 Å. The B–P bond length is 1.77 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom. P3- is bonded in a 1-coordinate geometry to three Cs1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSXeNF10 by Materials Project

XeAsNSF10 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight XeAsNSF10 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.18 Å. The Xe–F bond length is 2.69 Å. As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. N is bonded in a distorted bent 120 degrees geometry to one Xe and one S atom. The N–S bond length is 1.57 Å. S is bonded in a trigonal bipyramidal geometry to one N and four F atoms. There are a spread of S–F bond distances ranging from 1.56–1.62 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one S atom. In the fifth F site, F is bonded in a single-bond geometry to one S atom. In the sixth F site, F is bonded in a single-bond geometry to one S atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe and one As atom. In the ninth F site, F is bonded in a single-bond geometry to one As atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗