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DOE OSTI2020

Materials Data on Cs3CaFe(P2O7)2 by Materials Project

Cs3CaFe(P2O7)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.64 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.53 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of P–O bond distances ranging from 1.51–1.67 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Cs1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two P5+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Nb2Se11 by Materials Project

Cs3Nb2Se11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–4.11 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.18- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.25 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven Se+1.18- atoms. There are a spread of Nb–Se bond distances ranging from 2.37–3.10 Å. There are eleven inequivalent Se+1.18- sites. In the first Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to three Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.40 Å. In the second Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to four Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one Se+1.18- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the fifth Se+1.18- site, Se+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the sixth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Nb5+, and one Se+1.18- atom. In the seventh Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the eighth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the ninth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two Nb5+, and one Se+1.18- atom. In the tenth Se+1.18- site, Se+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one Se+1.18- atom. In the eleventh Se+1.18- site, Se+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3CeCl6 by Materials Project

Cs3CeCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.69–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.89 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ce–Cl bond distances ranging from 2.73–2.78 Å. In the second Ce3+ site, Ce3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.76 Å) and four longer (2.78 Å) Ce–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Cs1+ and one Ce3+ atom to form distorted face-sharing ClCs4Ce square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Ce3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTiO3 by Materials Project

CsTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Cs–O bond lengths are 2.90 Å. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 2.05 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAl by Materials Project

AlCs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are a spread of Cs–Al bond distances ranging from 3.92–4.09 Å. Al is bonded in a 8-coordinate geometry to six equivalent Cs and two equivalent Al atoms. Both Al–Al bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2RbPdF6 by Materials Project

Cs2RbPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.37 Å. Rb is bonded to six equivalent F atoms to form RbF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.68 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.07 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Rb, and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Tb7Te12 by Materials Project

Cs3Tb7Te12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.78–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.26 Å. There are seven inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–Te bond distances ranging from 3.04–3.22 Å. In the third Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Tb–Te bond distances ranging from 3.08–3.15 Å. In the fourth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.08–3.22 Å. In the fifth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form edge-sharing TbTe6 octahedra. There are a spread of Tb–Te bond distances ranging from 3.05–3.24 Å. In the sixth Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.19 Å. In the seventh Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Tb–Te bond distances ranging from 3.05–3.20 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 square pyramids that share corners with two equivalent TeCsTb4 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and an edgeedge with one TeCsTb4 trigonal bipyramid. In the third Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with two equivalent TeTb5 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fourth Te2- site, Te2- is bonded to five Tb3+ atoms to form TeTb5 square pyramids that share corners with four TeCs2Tb3 trigonal bipyramids, edges with four TeCs2Tb3 square pyramids, and edges with three TeCsTb4 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the sixth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, corners with three TeCsTb4 trigonal bipyramids, an edgeedge with one TeTb5 square pyramid, and edges with four TeCs2Tb3 trigonal bipyramids. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with five TeCsTb4 trigonal bipyramids and edges with two equivalent TeTb5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Tb3+ atoms to form distorted TeCsTb4 trigonal bipyramids that share corners with two equivalent TeCs2Tb3 square pyramids, corners with four TeCsTb4 trigonal bipyramids, edges with three TeCs2Tb3 square pyramids, and edges with two equivalent TeCs2Tb3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Tb3+ atoms. In the tenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Tb3+ atoms to form distorted TeCs2Tb3 trigonal bipyramids that share corners with four TeTb5 square pyramids, an edgeedge with one TeTb5 square pyramid, and edges with six TeCsTb4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZn2B3O7 by Materials Project

CsZn2B3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.44 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form CsO8 hexagonal bipyramids that share corners with four ZnO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.25–3.36 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and corners with three ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and corners with three ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two 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 are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two equivalent Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two equivalent Zn2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two Zn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Zn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNd(PO3)4 by Materials Project

CsNdP4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.56 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.56 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.52 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.52 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Nd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sm7Te12 by Materials Project

Cs3Sm7Te12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.79–4.04 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.75–4.24 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Te bond distances ranging from 3.10–3.28 Å. In the second Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sm–Te bond distances ranging from 3.09–3.27 Å. In the third Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sm–Te bond distances ranging from 3.09–3.24 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Sm–Te bond distances ranging from 3.09–3.25 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SmTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Sm–Te bond distances ranging from 3.11–3.19 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.11–3.28 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Te2- atoms to form edge-sharing SmTe6 octahedra. There are a spread of Sm–Te bond distances ranging from 3.08–3.30 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with two equivalent TeCsSm4 trigonal bipyramids, edges with four TeSm5 square pyramids, and an edgeedge with one TeCsSm4 trigonal bipyramid. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the fourth Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 square pyramids that share corners with four TeSm5 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the seventh Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, and edges with two equivalent TeSm5 square pyramids. In the eighth Te2- site, Te2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted TeCsSm4 trigonal bipyramids that share corners with three TeCs2Sm3 square pyramids, corners with three TeCsSm4 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCs2Sm3 trigonal bipyramids. In the ninth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with three TeSm5 square pyramids, and edges with two equivalent TeCsSm4 trigonal bipyramids. In the tenth Te2- site, Te2- is bonded to five Sm3+ atoms to form TeSm5 square pyramids that share corners with two equivalent TeCs2Sm3 square pyramids, corners with two equivalent TeCs2Sm3 trigonal bipyramids, edges with four TeSm5 square pyramids, and edges with three TeCsSm4 trigonal bipyramids. In the eleventh Te2- site, Te2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted TeCs2Sm3 trigonal bipyramids that share corners with four TeSm5 square pyramids, edges with three TeSm5 square pyramids, and edges with four TeCsSm4 trigonal bipyramids. In the twelfth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ErCl6 by Materials Project

Cs3ErCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.65–4.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.78 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.81 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.61–2.66 Å. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.64 Å) and two longer (2.65 Å) Er–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Er3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Er3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Er3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Er3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNa2Bi by Materials Project

CsNa2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsNa2Bi ribbons oriented in the (1, 0, 0) direction. Cs is bonded in a linear geometry to two equivalent Na atoms. Both Cs–Na bond lengths are 4.10 Å. Na is bonded in a linear geometry to one Cs and one Bi atom. The Na–Bi bond length is 3.07 Å. Bi is bonded in a linear geometry to two equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu3Cl8O by Materials Project

Cs3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.42–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.92 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.89 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.93 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–3.01 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 4-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two Cu+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Cu+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and two Cu+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and three Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ti3Te11 by Materials Project

Cs3Ti3Te11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.99–4.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.37 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Te+1.36- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.57 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.74–2.94 Å. In the second Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.79–2.90 Å. In the third Ti4+ site, Ti4+ is bonded to six Te+1.36- atoms to form distorted face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.94 Å. There are eleven inequivalent Te+1.36- sites. In the first Te+1.36- site, Te+1.36- is bonded in a 8-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the second Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the third Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the fourth Te+1.36- site, Te+1.36- is bonded in a 4-coordinate geometry to three Cs1+ and one Ti4+ atom. In the fifth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ti4+ atoms. In the sixth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Cs1+ and two Ti4+ atoms. In the seventh Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the eighth Te+1.36- site, Te+1.36- is bonded in a 1-coordinate geometry to three Cs1+ and one Ti4+ atom. In the ninth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to four Cs1+ and two Ti4+ atoms. In the tenth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Cs1+ and two Ti4+ atoms. In the eleventh Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to three Cs1+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg6BO7 by Materials Project

CsMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 4-coordinate geometry to four equivalent O atoms. All Cs–O bond lengths are 2.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.95–2.44 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.44 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–23°. There are a spread of Mg–O bond distances ranging from 1.91–2.49 Å. B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.35 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four equivalent Mg and one B atom. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5As(PSe3)4 by Materials Project

Cs5As(PSe3)4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.82 Å) and four longer (3.92 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.94–4.17 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.97 Å. As1- is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.74 Å) and four longer (2.78 Å) As–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one As1-, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlTe3 by Materials Project

Cs3AlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. In the second Cs1+ site, Cs1+ is bonded to seven Te2- atoms to form distorted CsTe7 pentagonal bipyramids that share corners with four equivalent CsTe7 pentagonal bipyramids, corners with four equivalent AlTe4 tetrahedra, edges with three equivalent CsTe7 pentagonal bipyramids, an edgeedge with one AlTe4 tetrahedra, and a faceface with one AlTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.80–4.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.73–4.10 Å. Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent CsTe7 pentagonal bipyramids, an edgeedge with one CsTe7 pentagonal bipyramid, an edgeedge with one AlTe4 tetrahedra, and a faceface with one CsTe7 pentagonal bipyramid. There are a spread of Al–Te bond distances ranging from 2.63–2.73 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsK2PdF6 by Materials Project

(K)2CsPdF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one CsPdF6 framework. In the CsPdF6 framework, Cs is bonded to six equivalent F atoms to form CsF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.73 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.06 Å. F is bonded in a linear geometry to one Cs and one Pd atom.

36 MATERIALS SCIENCE↗