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DOE OSTI2020

Materials Data on Dy4(SiS4)3 by Materials Project

Dy4(SiS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–2.84 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.97 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.83–3.01 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.16 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.09–2.14 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Dy3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAsO4 by Materials Project

CeAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.45–2.98 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sn(AsS3)2 by Materials Project

K2Sn(AsS3)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.26 Å) and three longer (3.43 Å) K–S bond lengths. Sn2+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.61 Å. As4+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All As–S bond lengths are 2.28 Å. S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn2+, and one As4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCeSe2 by Materials Project

RbCeSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent CeSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rb–Se bond lengths are 3.50 Å. Ce3+ is bonded to six equivalent Se2- atoms to form CeSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent CeSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ce–Se bond lengths are 3.01 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Ce3+ atoms to form a mixture of edge and corner-sharing SeRb3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPrSe2 by Materials Project

RbPrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent PrSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rb–Se bond lengths are 3.50 Å. Pr3+ is bonded to six equivalent Se2- atoms to form PrSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Pr–Se bond lengths are 3.02 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SeRb3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNdSe2 by Materials Project

RbNdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent NdSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rb–Se bond lengths are 3.49 Å. Nd3+ is bonded to six equivalent Se2- atoms to form NdSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent NdSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Nd–Se bond lengths are 3.00 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing SeRb3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd2 by Materials Project

CaCd2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Ca–Cd bond distances ranging from 3.45–3.57 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six equivalent Ca and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CdCa6Cd6 cuboctahedra. All Cd–Cd bond lengths are 3.01 Å. In the second Cd site, Cd is bonded to six equivalent Ca and six Cd atoms to form a mixture of edge, face, and corner-sharing CdCa6Cd6 cuboctahedra. There are two shorter (2.98 Å) and two longer (3.13 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSmSe2 by Materials Project

RbSmSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent SmSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Rb–Se bond lengths are 3.48 Å. Sm3+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent SmSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sm–Se bond lengths are 2.97 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Sm3+ atoms to form a mixture of edge and corner-sharing SeRb3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGdSe2 by Materials Project

RbGdSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent GdSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Rb–Se bond lengths are 3.47 Å. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Gd–Se bond lengths are 2.94 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SeRb3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTbSe2 by Materials Project

RbTbSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent TbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent TbSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Rb–Se bond lengths are 3.46 Å. Tb3+ is bonded to six equivalent Se2- atoms to form TbSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent TbSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. All Tb–Se bond lengths are 2.92 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeRb3Tb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbHoSe2 by Materials Project

RbHoSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Rb–Se bond lengths are 3.45 Å. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Ho–Se bond lengths are 2.89 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SeRb3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbErSe2 by Materials Project

RbErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Rb–Se bond lengths are 3.45 Å. Er3+ is bonded to six equivalent Se2- atoms to form ErSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Er–Se bond lengths are 2.88 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeRb3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLuSe2 by Materials Project

RbLuSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Se2- atoms to form distorted RbSe6 octahedra that share corners with six equivalent LuSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent LuSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Rb–Se bond lengths are 3.44 Å. Lu3+ is bonded to six equivalent Se2- atoms to form LuSe6 octahedra that share corners with six equivalent RbSe6 octahedra, edges with six equivalent RbSe6 octahedra, and edges with six equivalent LuSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Lu–Se bond lengths are 2.85 Å. Se2- is bonded to three equivalent Rb1+ and three equivalent Lu3+ atoms to form a mixture of corner and edge-sharing SeRb3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge6Pd by Materials Project

Yb2PdGe6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Yb is bonded to two equivalent Pd and ten Ge atoms to form a mixture of distorted corner, edge, and face-sharing YbGe10Pd2 cuboctahedra. There are one shorter (3.13 Å) and one longer (3.14 Å) Yb–Pd bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.06–3.41 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.49–2.57 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Yb and two Ge atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. There are one shorter (2.55 Å) and two longer (2.58 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Yb, one Pd, and two Ge atoms. The Ge–Ge bond length is 2.49 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErBO3 by Materials Project

ErBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.68 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.46 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.49 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.48 Å. In the fifth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.17–2.51 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.57 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Er3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Er3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyBO3 by Materials Project

DyBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.70 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.49 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.50 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.50 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.53 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.58 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.55 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Dy3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Dy3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Dy3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TaTlS3 by Materials Project

TlTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.26–2.76 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgSeO4 by Materials Project

HgSeO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Hg2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.30–3.06 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.70 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗