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DOE OSTI2020

Materials Data on H7Se2NO6 by Materials Project

NH4H3(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one H3(SeO3)2 framework. In the H3(SeO3)2 framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.79 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom.

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 Se2NO6 by Materials Project

N2(SeO3)4 is Ammonia-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SeO3 clusters. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SeO4)2 by Materials Project

Sm(SeO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Sm(SeO3)2 framework. In the Sm(SeO3)2 framework, Sm is bonded to seven O atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se site, Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.69–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2NO6 by Materials Project

N2(SeO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SeO3 clusters. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3Se2NO6 by Materials Project

N2(H3(SeO3)2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one H3(SeO3)2 framework. In the H3(SeO3)2 framework, there are three 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 (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.78 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoCuSe2(ClO5)2 by Materials Project

Co(O2Cl)2Cu(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four Co(O2Cl)2 clusters and two Cu(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Co(O2Cl)2 cluster, Co is bonded in a distorted octahedral geometry to four O and two equivalent Cl atoms. There are a spread of Co–O bond distances ranging from 1.71–1.80 Å. Both Co–Cl bond lengths are 2.29 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. Cl is bonded in a single-bond geometry to one Co atom. In each Cu(SeO3)2 sheet, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Ge(Se2O35)2 by Materials Project

Al12GeO36(SeO4)2(SeO3)2(O2)10 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight oxygen molecules, six trioxidane molecules, six water molecules, two Al12GeO36 clusters, four SeO3 clusters, and four SeO4 clusters. In each Al12GeO36 cluster, there are six inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.81–2.41 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.89 Å. In the fourth Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a water-like geometry to two Al atoms. In the seventh O site, O is bonded in a water-like geometry to two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Al and one Ge atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Al and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Al atom. In the eleventh O site, O is bonded in a single-bond geometry to one Al atom. In the twelfth O site, O is bonded in a single-bond geometry to one Al atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fourteenth O site, O is bonded in an L-shaped geometry to two equivalent Al atoms. In the fifteenth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Al atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Se2(BrO3)2 by Materials Project

Pb3(SeO3)2Br2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and two Pb3(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Pb3(SeO3)2 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.79 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.74 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Se2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Se2(ClO3)2 by Materials Project

Cu3(SeO3)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Cu3(SeO3)2Cl2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. The Cu–Cl bond length is 2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.80 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO9 by Materials Project

MgO6SeO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three SeO3 clusters and one MgO6 framework. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three equivalent O atoms. All Se–O bond lengths are 1.63 Å. O is bonded in a single-bond geometry to one Se atom. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbSe2O7 by Materials Project

NaNbO(SeO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two NaNbO(SeO3)2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Na–O bond lengths. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.83–2.17 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.78 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Na1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3Se(NO6)2 by Materials Project

(MoO3)3N2SeO3 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of four ammonia molecules; two SeO3 clusters; and two MoO3 sheets oriented in the (0, 0, 1) direction. In each SeO3 cluster, Se2- is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.63 Å. O2- is bonded in a single-bond geometry to one Se2- atom. In each MoO3 sheet, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 1.70–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3BiSe2ClO8 by Materials Project

Cu3Bi(SeO3)2O2Cl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.12 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Both Cu–Cl bond lengths are 3.24 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.80 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of corner and edge-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Se3(ClO4)2 by Materials Project

Sr3(SeO3)(Se2O5)Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.95 Å. There are one shorter (3.15 Å) and one longer (3.33 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.60 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. The Sr–Cl bond length is 3.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Se4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Se4O12F by Materials Project

Dy3(SeO3)4F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Dy–O bond distances ranging from 2.35–2.56 Å. The Dy–F bond length is 2.36 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Se2(ClO3)2 by Materials Project

Cu3(SeO3)2Cl2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted edge-sharing CuClO4 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. The Cu–Cl bond length is 2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.94–2.50 Å. The Cu–Cl bond length is 2.87 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.88 Å) Cu–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.79 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu9Se4(Cl3O7)2 by Materials Project

Cu9O2(SeO3)4Cl6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one CuClO4 trigonal bipyramid and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.21 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Cu–O bond lengths are 1.97 Å. There are one shorter (2.20 Å) and one longer (2.24 Å) Cu–Cl bond lengths. In the third Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted corner-sharing CuClO4 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.12 Å. The Cu–Cl bond length is 2.30 Å. In the fourth Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Cu–O bond lengths are 1.91 Å. Both Cu–Cl bond lengths are 2.34 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.88 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.77 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗