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DOE OSTI2020

Materials Data on Sr5Ca5P6(ClO12)2 by Materials Project

Sr5Ca5P6(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. Both Sr–Cl bond lengths are 3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. Both Sr–Cl bond lengths are 3.05 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.11 Å. Both Sr–Cl bond lengths are 3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. Both Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.11 Å. Both Sr–Cl bond lengths are 3.05 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.86 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.57 Å. Both Ca–Cl bond lengths are 3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, 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. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, 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. In the fifth P5+ site, 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. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the fourteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and an edgeedge with one OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the seventeenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the eighteenth O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and one P5+ atom to form distorted OSrCa2P tetrahedra that share corners with two equivalent ClSr5Ca octahedra and edges with two OSrCa2P tetrahedra. The corner-sharing octahedral tilt angles are 44°. Cl1- is bonded to five Sr2+ and one Ca2+ atom to form distorted ClSr5Ca octahedra that share corners with five OSrCa2P tetrahedra and faces with two equivalent ClSr5Ca octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH24C9(N3O4)3 by Materials Project

YC9H24(N3O4)3 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four YC9H24(N3O4)3 clusters. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. There are nine inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the eighth C+2.67+ site, C+2.67+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.27 Å. In the ninth C+2.67+ site, C+2.67+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C+2.67+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one N3- atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to one Y3+ and one N3- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CeS3O13 by Materials Project

K2CeS3O13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.64–3.11 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.97–3.26 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.34 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–3.23 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.54 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.59 Å. There are six inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ce, and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K, one Ce, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K, one Ce, and one S atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to two K and one S atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one K and one Ce atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3LaV3O12 by Materials Project

Sr3La(VO4)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.63 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.66 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.98 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.93 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.96 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.75 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.77 Å. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. In the fifth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the sixth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.77 Å) V–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Sr2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one La3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one La3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one La3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one La3+, and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two La3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, two equivalent La3+, and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent La3+, and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Cd5P6(O12F)2 by Materials Project

Sr5Cd5P6(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.39 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. The Sr–F bond length is 2.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.95 Å. The Sr–F bond length is 2.38 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.42–2.94 Å. The Sr–F bond length is 2.45 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. The Sr–F bond length is 2.47 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cd–O bond distances ranging from 2.31–2.51 Å. The Cd–F bond length is 2.27 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.52 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.40–2.46 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Sr2+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5(PO5)3 by Materials Project

Bi5(PO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.44 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–3.00 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.00 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.75 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.75 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.05 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.83 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.80 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.71 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Si2BO13 by Materials Project

Tb5Si2BO13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.84 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.85 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.61 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.19–2.38 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.35 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.23–2.63 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.21–2.72 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.50 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.53 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Tb3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Er(SO4)3 by Materials Project

K3Er(SO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.07 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.18 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.96 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.96 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.40 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.71 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.22–2.58 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Er3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Er3+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Li3Ho3(WO4)8 by Materials Project

Li3Ba2Ho3(WO4)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 1.97–2.54 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 1.98–2.50 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 2.29–2.64 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 2.65–3.33 Å. In the second 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 2.63–3.26 Å. There are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.51 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.45 Å. In the third Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.28–2.50 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.82–1.84 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form distorted corner-sharing WO5 tetrahedra. There are a spread of W–O bond distances ranging from 1.79–2.40 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.82–1.85 Å. In the fourth W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.88 Å. In the fifth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.87 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form distorted corner-sharing WO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.80–1.89 Å. In the seventh W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. In the eighth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.88 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ho3+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ho3+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ho3+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ho3+, and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ho3+, and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ho3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ho3+, and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ho3+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ho3+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and two W6+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga6AgSb7(TeCl3)8 by Materials Project

AgGa6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.57–3.18 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.23 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. In the fourth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the fifth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the sixth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.98 Å. There are one shorter (3.17 Å) and one longer (3.36 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.97 Å. The Sb–Cl bond length is 3.18 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are three shorter (3.06 Å) and three longer (3.07 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.91 Å. There are a spread of Sb–Cl bond distances ranging from 3.32–3.40 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Sb–Te bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.23 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.22 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.15 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.19 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.85–4.13 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.86–4.13 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Ga3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to one Ag1+ and one Ga3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+, one Ga3+, one Sb3+, and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14MnP9(O12F)3 by Materials Project

Ca14MnP9(O12F)3 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fifteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.78 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.88 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.74 Å. The Ca–F bond length is 2.32 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. The Ca–F bond length is 2.32 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. The Ca–F bond length is 2.32 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. The Ca–F bond length is 2.32 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. The Ca–F bond length is 2.32 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.74 Å. The Ca–F bond length is 2.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.39 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.39 Å) Mn–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, 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. In the fifth P5+ site, 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. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. The O–Ca bond length is 2.78 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. The O–Ca bond length is 2.43 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. The O–Ca bond length is 2.49 Å. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NdV3O12 by Materials Project

Ba3NdV3O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.81 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.84 Å. In the fourth 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 2.54–2.97 Å. In the fifth 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 2.58–2.99 Å. In the sixth 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 2.73–2.99 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.59 Å. In the second Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.54 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.69–1.76 Å. In the second V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the third V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the fourth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.73–1.77 Å. In the sixth V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.74 Å) and one longer (1.79 Å) V–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Nd3+, and one V5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Nd3+, and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5As2(SO6)2 by Materials Project

Ba5As2SO12S crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Ba5As2SO12 framework. In the Ba5As2SO12 framework, there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.25 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.35 Å. In the seventh 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 2.70–3.14 Å. In the eighth 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 2.74–3.11 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.73 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. In the fourth As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa8Co(Si3O13)2 by Materials Project

La8BaCoSi6O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.03 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.82 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.91 Å. Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.20–2.55 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one Co2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+, one Co2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Ca2Al3(O4F)3 by Materials Project

Sr7Ca2Al3(O4F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.85 Å. Both Sr–F bond lengths are 2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. Both Sr–F bond lengths are 2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.83–2.86 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the fifth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.87 Å. There are one shorter (2.77 Å) and one longer (2.80 Å) Sr–F bond lengths. In the sixth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to eight O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.79–2.86 Å. Both Sr–F bond lengths are 2.79 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.67 Å. Both Sr–F bond lengths are 2.59 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.66 Å. There are one shorter (2.58 Å) and one longer (2.59 Å) Sr–F bond lengths. In the ninth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.68 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Sr–F bond lengths. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.69 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Sr–F bond lengths. In the thirteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.69 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. In the fourteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Sr–F bond lengths. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. There are one shorter (2.47 Å) and one longer (2.52 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. There are one shorter (2.46 Å) and one longer (2.51 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are two shorter (2.35 Å) and four longer (2.68 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.46 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. Both Ca–F bond lengths are 2.52 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.81 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the fifth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the sixth Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, two Ca2+, and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Al3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°. In the second F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the third F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°. In the fourth F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–38°. In the fifth F1- site, F1- is bonded to four Sr2+ and two Ca2+ atoms to form corner-sharing FSr4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the sixth F1- site, F1- is bonded to five Sr2+ and one Ca2+ atom to form distorted corner-sharing FSr5Ca octahedra. The corner-sharing octahedra tilt angles range from 0–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Er5(PS4)6 by Materials Project

Cs3Er5(PS4)6 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 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.12 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.61–4.08 Å. There are five inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–3.07 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.76–3.22 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.77–3.23 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.80–3.00 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.81–2.99 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Er3+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to two Er3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Er3+, and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+, one Er3+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-first S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two Er3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5AlSi2O13 by Materials Project

La5AlSi2O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.84 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.94 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.90 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.84 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.94 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.91 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.98 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.95 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗