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DOE OSTI2020

Materials Data on LuB4Ru by Materials Project

LuRuB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.75 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.24–2.39 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ru3+, and three B+1.50- atoms. Both B–B bond lengths are 1.73 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Ru3+, and three B+1.50- atoms. There is one shorter (1.72 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Ru3+, and three B+1.50- atoms.

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Materials Data on Eu2LuTaO6 by Materials Project

LuEu2TaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.15 Å. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 2.93 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to one Lu3+, four equivalent Eu2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaSrLuBiO6 by Materials Project

BaSrLuBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.39 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.05 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are three shorter (2.18 Å) and three longer (2.20 Å) Lu–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Bi–O bond distances ranging from 2.13–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, one Lu3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, one Lu3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2LuReO6 by Materials Project

Ba2LuReO6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LuO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.03 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Lu–O bond lengths are 2.20 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–4°. There is two shorter (1.99 Å) and four longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Lu3+, and one Re5+ atom.

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Materials Data on CsLuS2 by Materials Project

CsLuS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.48 Å. Lu3+ is bonded to six equivalent S2- atoms to form edge-sharing LuS6 octahedra. All Lu–S bond lengths are 2.73 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCs3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

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Materials Data on Lu2Te3 by Materials Project

(LuTe)2Te crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two LuTe clusters. In each LuTe cluster, Lu3+ is bonded in a single-bond geometry to one Te2- atom. The Lu–Te bond length is 2.62 Å. Te2- is bonded in a single-bond geometry to one Lu3+ atom.

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Materials Data on Eu4Lu(SnS4)3 by Materials Project

LuEu4(SnS4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four SnS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Lu–S bond distances ranging from 2.75–2.80 Å. There are four inequivalent Eu+2.25+ sites. In the first Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.16 Å. In the second Eu+2.25+ site, Eu+2.25+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.99–3.12 Å. In the third Eu+2.25+ site, Eu+2.25+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.57 Å. In the fourth Eu+2.25+ site, Eu+2.25+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Eu–S bond distances ranging from 2.98–3.45 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent LuS7 pentagonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent LuS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.65 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.48–2.54 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form SEu4Sn square pyramids that share corners with eight SEu4Sn square pyramids, corners with four SEuLuSn2 trigonal pyramids, edges with four SEu4Sn square pyramids, and faces with two SEu4Sn square pyramids. In the second S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, edges with six SEu4Sn square pyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the third S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with five SEu4Sn square pyramids, and a faceface with one SEu4Sn square pyramid. In the fourth S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with nine SEu4Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with five SEu4Sn square pyramids, and a faceface with one SEu4Sn square pyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Lu3+, two equivalent Eu+2.25+, and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded to one Lu3+, one Eu+2.25+, and two equivalent Sn4+ atoms to form distorted SEuLuSn2 trigonal pyramids that share corners with six SEu4Sn square pyramids, corners with three SEuLuSn2 trigonal pyramids, edges with two equivalent SEu4Sn square pyramids, and edges with two equivalent SEu2Lu2Sn trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Lu3+, one Eu+2.25+, and two equivalent Sn4+ atoms to form distorted SEuLuSn2 trigonal pyramids that share corners with four SEu4Sn square pyramids, corners with two equivalent SEu2Lu2Sn trigonal bipyramids, corners with three SEuLuSn2 trigonal pyramids, and edges with four SEu4Sn square pyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu+2.25+ and two equivalent Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Eu+2.25+ and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded to two equivalent Lu3+, two equivalent Eu+2.25+, and one Sn4+ atom to form distorted SEu2Lu2Sn trigonal bipyramids that share corners with seven SEu2Lu2Sn square pyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with three SEu2Lu2Sn square pyramids, edges with two equivalent SEu2Lu2Sn trigonal bipyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Lu3+, two equivalent Eu+2.25+, and one Sn4+ atom to form distorted SEu2Lu2Sn square pyramids that share corners with three SEu4Sn square pyramids, corners with four equivalent SEu2Lu2Sn trigonal bipyramids, corners with two equivalent SEuLuSn2 trigonal pyramids, edges with three SEu2Lu2Sn square pyramids, edges with two equivalent SEu2Lu2Sn trigonal bipyramids, and edges with two equivalent SEuLuSn2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to four Eu+2.25+ and one Sn4+ atom to form distorted SEu4Sn square pyramids that share corners with six SEu4Sn square pyramids, corners with three equivalent SEu2Lu2Sn trigonal bipyramids, edges with five SEu4Sn square pyramids, an edgeedge with one SEu2Lu2Sn trigonal bipyramid, and edges with two equivalent SEuLuSn2 trigonal pyramids.

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Materials Data on Na2LuPWO8 by Materials Project

Na2LuWPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.89 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.41 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.84 Å) W–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Lu3+, and one W6+ atom.

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Materials Data on Na5LuH4(C2O7)2 by Materials Project

Na5LuH4(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.33 Å) Lu–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Lu3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

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Materials Data on LuSnF7 by Materials Project

LuSnF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.14–2.32 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Sn4+ atom.

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Materials Data on NdLuS3 by Materials Project

LuNdS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Lu–S bond distances ranging from 2.61–2.71 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.80–3.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Nd3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Nd3+ atoms to form distorted corner-sharing SNd2Lu2 tetrahedra.

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Materials Data on LaLuS3 by Materials Project

LaLuS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Lu–S bond distances ranging from 2.64–2.67 Å. La3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent La3+ atoms to form distorted corner-sharing SLa2Lu2 trigonal pyramids.

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Materials Data on LuBO3 by Materials Project

LuBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.69 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one B3+ atom.

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Materials Data on RbLu(WO4)2 by Materials Project

RbLu(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.05 Å. Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.21 Å) and four longer (2.26 Å) Lu–O bond lengths. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Lu3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Lu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Lu3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2KLuCl6 by Materials Project

Cs2KLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent KCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All Cs–Cl bond lengths are 3.98 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 3.03 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Lu3+ atom.

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Materials Data on LuZr3F15 by Materials Project

LuZr3F15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Lu–F bond distances ranging from 2.21–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are two shorter (2.02 Å) and four longer (2.05 Å) Zr–F bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.27 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Lu3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to one Lu3+ and one Zr4+ atom.

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Materials Data on YLuCr2O8 by Materials Project

LuYCr2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (2.40 Å) Lu–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.44 Å) Y–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. In the second Cr5+ site, Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Lu3+, one Y3+, and one Cr5+ atom.

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Materials Data on KLu(MoO4)2 by Materials Project

KLu(MoO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent MoO4 tetrahedra, and faces with two equivalent LuO6 octahedra. There are six shorter (3.17 Å) and six longer (3.48 Å) K–O bond lengths. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LuO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.75 Å) and three longer (1.81 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom.

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