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DOE OSTI2020

Materials Data on CdP2(HO)4 by Materials Project

CdP2(HO)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CdP2(HO)4 sheets oriented in the (1, 0, 0) direction. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six equivalent PH2O2 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdAs2(XeF5)4 by Materials Project

CdAs2(XeF5)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CdAs2(XeF5)4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. In the fourth Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. Cd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cd–F bond distances ranging from 2.29–2.50 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.84 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.75–1.82 Å. There are twenty inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Xe and one Cd atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Cd atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As 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 As atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Cd atom. In the eleventh F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cd atom. In the twelfth F site, F is bonded in a water-like geometry to one Cd and one As atom. In the thirteenth F site, F is bonded in a water-like geometry to one Cd and one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a single-bond geometry to one As atom. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cd atom. In the eighteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one As atom. In the nineteenth F site, F is bonded in a single-bond geometry to one As atom. In the twentieth F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Cd5(P2O7)4 by Materials Project

Ca3Cd5(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.08 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.37 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.75 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdH6(SO4)4 by Materials Project

CdH6(S2O7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one CdH6(S2O7)2 framework. In the CdH6(S2O7)2 framework, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.46 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.82 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdBi8(Cl5O4)2 by Materials Project

CdBi8(O4Cl5)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two CdBi8(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. Cd2+ is bonded to six Cl1- atoms to form corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.76 Å) Cd–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.33 Å. There are two shorter (3.07 Å) and two longer (3.08 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Cl bond lengths are 3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.33 Å. All Bi–Cl bond lengths are 3.07 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdP2(HO2)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cd5Mo2(P2O7)4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.67 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three Cd2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Cd2+ atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdHgC4(SeN)4 by Materials Project

HgCdC4(NSe)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent Se2- atoms. All Hg–Se bond lengths are 2.74 Å. Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.20 Å. C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.81 Å. N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. Se2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdHgC4(SN)4 by Materials Project

CdHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.20 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CdAs2S2(OF3)4 by Materials Project

CdAs2S2(OF3)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Cd2+ is bonded to two equivalent O2- and four F1- atoms to form CdO2F4 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. Both Cd–O bond lengths are 2.29 Å. All Cd–F bond lengths are 2.30 Å. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with two equivalent CdO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. S4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.47 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YMg30CdO32 by Materials Project

Mg30YCdO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.19 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.13–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.16 Å) and four longer (2.17 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.24 Å) Y–O bond lengths. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.32 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of corner and edge-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to five Mg and one Y atom to form a mixture of corner and edge-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.21 Å) and two longer (2.22 Å) O–Mg bond lengths. In the seventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Mg bond length is 2.01 Å. In the eighth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.01–2.19 Å. In the ninth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.19 Å. In the twelfth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and two longer (2.19 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cd2Hg13(As2Cl3)4 by Materials Project

Hg(Hg6Cd(As2Cl3)2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mercury molecules and one Hg6Cd(As2Cl3)2 framework. In the Hg6Cd(As2Cl3)2 framework, there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.03–3.41 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.40 Å. In the third Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fourth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two equivalent CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. In the fifth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.03–3.40 Å. In the sixth Hg2+ site, Hg2+ is bonded to two As+2.25- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with eight HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two CdCl6 octahedra, and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are one shorter (2.56 Å) and one longer (2.57 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. All Cd–Cl bond lengths are 2.70 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share edges with twelve HgAs2Cl4 octahedra. There are two shorter (2.69 Å) and four longer (2.70 Å) Cd–Cl bond lengths. There are four inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. The As–As bond length is 2.50 Å. In the second As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.51 Å. In the third As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the fourth As+2.25- site, As+2.25- is bonded to three Hg2+ and one As+2.25- atom to form AsHg3As tetrahedra that share corners with three HgAs2Cl4 octahedra and corners with three AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Hg2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zn3Cd3(BO3)4 by Materials Project

Cd3Zn3B4O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.28 Å) Cd–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent CdO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.03 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Discovering and Designing a Chimeric Hyperthermophilic Chitinase for Crystalline Chitin Degradation

Chitin is one of the most abundant renewable biopolymers on earth. However, it is highly crystalline and recalcitrant to degrade. Here, we report a hyperthermophilic chitinase (ActChi) to directly hydrolyze crystalline chitin at its optimal temperature of 80 °C. It contains a malectin domain, a fibronectin type-III (Fn3) domain, and a catalytic domain (CD chi ). Both Fn3 and malectin have the function of chitin binding domain (ChBD) to increase the activity. Fn3 also significantly increases thermostability, but malectin decreases it. To enhance both activity and thermostability, here we introduced a heterogeneous and hyperthermophilic ChBD at the N-terminus of CD chi to obtain ChBD-CD chi . The activity of this hybrid enzyme is 201 U/μmol for crystalline chitin, which has increased 400% compared with that of ActChi. In addition, ChBD-CD chi can continuously degrade crystalline chitin for more than 4 days at 70 °C to increase the overall hydrolysis rate. The strategy is a good example of green sustainable degradation for crystalline biopolymer in nature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Materials Data on Y4CdRu by Materials Project

Y4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 3.47 Å. Both Y–Cd bond lengths are 3.30 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Y–Ru bond lengths are 2.85 Å. All Y–Cd bond lengths are 3.48 Å. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 2.78 Å. Both Y–Cd bond lengths are 3.51 Å. Ru is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ho4CdRh by Materials Project

Ho4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Ho–Rh bond lengths are 3.47 Å. Both Ho–Cd bond lengths are 3.25 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Ho–Rh bond lengths are 2.80 Å. Both Ho–Cd bond lengths are 3.48 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Ho–Rh bond lengths are 2.81 Å. All Ho–Cd bond lengths are 3.40 Å. Rh is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pr6Cd4Pd13 by Materials Project

Pr6Pd13Cd4 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five Pd atoms. There are four shorter (2.97 Å) and one longer (3.00 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Cd atoms. Both Pd–Cd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent Pr atoms. Cd is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms.

36 MATERIALS SCIENCE↗