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DOE OSTI2020

Materials Data on CsTb(MoO4)2 by Materials Project

CsTb(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.42 Å. Tb3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.77 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Tb3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tb3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTm(MoO4)2 by Materials Project

KTm(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.89 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.52 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tm3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTm(MoO4)2 by Materials Project

CsTm(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.71 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.46 Å) Tm–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Tm3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Tm3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTl(MoO4)2 by Materials Project

ErTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.54 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.76–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsEr(MoO4)2 by Materials Project

CsEr(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.53 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.50 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Er3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2U(MoO4)3 by Materials Project

Na2U(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.59 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.41 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.86 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr(MoO4)4 by Materials Project

Ba3Sr(MoO4)4 is Zircon-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.81 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are one shorter (2.69 Å) and seven longer (2.71 Å) Sr–O bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.80 Å) and three longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sr2+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBi(MoO4)2 by Materials Project

CsBi(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.19 Å) and four longer (3.38 Å) Cs–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo6+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNd(MoO4)2 by Materials Project

KNd(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.44 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Nd3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Li3Y3(MoO4)8 by Materials Project

Li3Ba2Y3(MoO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.63 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.37–2.64 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.28 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.51 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.54 Å. There are eight inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the eighth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Y3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Y3+, and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one Mo6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHo(MoO4)2 by Materials Project

KHo(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. Ho3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.70 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ho3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaEu(MoO4)2 by Materials Project

NaEu(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) Na–O bond lengths. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Eu–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Eu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Eu3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiLu2(MoO4)4 by Materials Project

KLiLu2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.16 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.58 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Lu3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNd(MoO4)2 by Materials Project

LiNd(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.12 Å) Li–O bond lengths. Nd3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.85 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(MoO4)3 by Materials Project

Dy2(MoO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.18 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.84 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Dy3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd(MoO4)2 by Materials Project

LiGd(MoO4)2 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.61 Å. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.46 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi(MoO4)2 by Materials Project

NaBi(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.55 Å) Na–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mo6+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mo6+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTl(MoO4)2 by Materials Project

DyTl(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.30–2.56 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Mo6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗